68923447
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10.7089
2.866
9.8602
9.8602
10.7166
4.5981
6.3301
5.4641
6.3301
5.4641
4.5981
9.8487
11.5807
10.7205
11.5769
9.8448
9.8564
3.732
4.5981
2.866
3.732
5.4641
7.1962
8.9962
7.1962
8.0901
6.3301
8.9962
8.0901
5.4641
4.5981
9.8564
6.3301
3.732
4.5981
2.866
3.732
2.866
2
12.1909
11.795
9.6389
9.2377
11.3307
10.9348
11.7867
12.1879
9.2347
9.6305
9.2462
9.6421
5.2087
4.8101
3.3335
4.1306
4.1306
3.3335
2.2554
2.654
8.0829
8.0829
10.4764
9.854
9.2364
6.0201
6.8671
6.6401
3.732
5.135
4.0611
4.5981
3.732
2.3291
2.31
1.4631
1.69
-4.0137
3.5137
0.4896
2.5379
-2.0137
2.5137
2.5137
1.0137
-0.4863
-1.9863
-0.4863
-2.5104
-2.5171
-1.0138
-3.5171
-3.5104
-0.5104
2.0137
3.5137
2.5137
4.0137
2.0137
1.0137
0.9929
2.0137
0.4791
0.5137
2.0345
2.5484
-0.9863
-2.4863
3.5379
-2.4863
-1.9863
-3.4863
-2.4863
-3.9863
-3.4863
-1.9863
-2.6271
-1.9353
-1.927
-2.6157
-1.1238
-0.432
-4.1005
-3.4118
-3.4004
-4.0922
-0.4004
-1.0922
3.4061
4.0963
1.5388
1.5388
4.4887
4.4887
2.6214
1.9311
-0.1409
3.1684
3.5403
4.1579
3.5355
-3.0232
-2.7963
-1.9493
-1.3663
-3.7963
-0.7963
0.1337
-4.6063
-3.7963
-1.4493
-1.6763
-2.5232
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
779
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C0CE19E0633F6F7481400A003266264008288292122A00998203EEC988F2EA2C4F9DB873C2AEEC01BDAE827B0D0130E20400142000240004080028400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4-yl]-1-methyl-1-(m-tolyl)guanidine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[7-methoxy-2-(4-morpholinyl)-6-[2-(4-morpholinyl)ethoxy]-4-quinazolinyl]-1-methyl-1-(3-methylphenyl)guanidine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4-yl]-1-methyl-1-(m-tolyl)guanidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H37N7O4/c1-20-5-4-6-21(17-20)33(2)27(29)31-26-22-18-25(39-16-9-34-7-12-37-13-8-34)24(36-3)19-23(22)30-28(32-26)35-10-14-38-15-11-35/h4-6,17-19H,7-16H2,1-3H3,(H2,29,30,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RCYMBLYQSVLTLD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.290703
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H37N7O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.63788
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC)N5CCOCC5)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC)N5CCOCC5)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
111
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.290703
39
0
0
0
0
0
0
0
1
4