68981589
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255
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2.866
9.8602
9.8602
4.5981
4.5981
6.3301
5.4641
6.3301
5.4641
3.732
4.5981
2.866
3.732
5.4641
7.1962
7.1962
6.3301
8.0901
8.0901
8.9962
8.9962
5.4641
9.8564
9.8564
4.5981
10.7205
10.7205
3.732
2.866
4.5981
2.866
3.732
2
3.3335
4.1306
5.2087
4.8101
2.2554
2.654
4.1306
3.3335
8.0829
8.0829
6.8671
9.2462
9.6421
9.6421
9.2462
6.001
10.4084
11.2562
11.0326
3.732
11.0326
11.2562
10.4084
5.135
2.3291
3.732
2.31
1.4631
1.69
3.4863
0.4621
2.5104
-0.5137
2.4863
2.4863
0.9863
-0.5137
-2.0137
1.9863
3.4863
2.4863
3.9863
1.9863
0.9863
1.9863
0.4863
0.4516
2.5209
0.9654
2.0071
-1.0137
-0.5379
3.5104
-2.5137
-1.0412
4.0137
-2.0137
-2.5137
-3.5137
-3.5137
-4.0137
-2.0137
1.5113
1.5113
3.3786
4.0689
2.5939
1.9036
4.4612
4.4612
-0.1684
3.1409
-0.8237
-0.4279
-1.1197
4.0922
3.4004
-2.3237
-1.577
-1.3533
-0.5055
-1.3937
3.478
4.3258
4.5495
-3.8237
-3.8237
-4.6337
-1.4768
-1.7037
-2.5507
8
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14
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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
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CE19E0633F6F7C81400A803266274008288292122A00998203EEC988F2EA2C4F9DB873C2AEED51BDAE827B0D0130E20400142000240004080028400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(6,7-diethoxy-2-morpholino-quinazolin-4-yl)-3-(m-tolyl)urea
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6,7-diethoxy-2-(4-morpholinyl)-4-quinazolinyl]-3-(3-methylphenyl)urea
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(6,7-diethoxy-2-morpholin-4-ylquinazolin-4-yl)-3-(3-methylphenyl)urea
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(6,7-diethoxy-2-morpholin-4-yl-quinazolin-4-yl)-3-(3-methylphenyl)urea
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(6,7-diethoxy-2-morpholino-quinazolin-4-yl)-3-(m-tolyl)urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H29N5O4/c1-4-32-20-14-18-19(15-21(20)33-5-2)26-23(29-9-11-31-12-10-29)27-22(18)28-24(30)25-17-8-6-7-16(3)13-17/h6-8,13-15H,4-5,9-12H2,1-3H3,(H2,25,26,27,28,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XWZJKXHODHWWHW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.221954
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H29N5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.51816
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCOCC3)NC(=O)NC4=CC=CC(=C4)C)OCC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCOCC3)NC(=O)NC4=CC=CC(=C4)C)OCC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
97.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.221954
33
0
0
0
0
0
0
0
1
7