69672812
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255
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8.0785
5.4641
6.3301
3.732
7.1962
6.3301
7.1962
6.3301
8.0901
5.4641
8.0901
4.5981
8.9962
8.9962
7.1962
5.4641
4.5981
7.1962
5.4641
2.866
6.3301
3.732
2.866
2
8.9387
8.0829
9.5319
9.5319
7.7331
4.9272
5.135
7.7331
4.9272
6.3301
3.732
2.3291
1.69
1.4631
2.31
9.2549
9.472
8.6225
2.7623
0.2277
1.7277
1.2277
0.2277
-0.2723
1.2277
-1.2723
1.7624
1.2277
-0.3069
1.7277
1.2485
0.2069
-1.7723
-1.7723
2.7277
-2.7723
-2.7723
1.7277
-3.2723
3.2277
2.7277
1.2277
3.2723
-0.9269
1.5606
-0.1052
-1.4623
-1.4623
3.0377
-3.0823
-3.0823
-3.8923
3.8477
3.0377
1.7646
0.9177
0.6908
2.739
3.5885
3.8056
8
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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
425
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20000000000000000000000000000000000000003C7881000000000000B1FC00001E00000000000C0C819F0233D6F6081400A003266264048288292162A0099820376C988E6EE2C4F9DB9534286CC013D8E827B0C0F00E00000100000210000000020000042000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-methoxy-2-(6-methyl-2-pyridinyl)-4-phenylquinazoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-methoxy-2-(6-methylpyridin-2-yl)-4-phenylquinazoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-methoxy-2-(6-methylpyridin-2-yl)-4-phenyl-quinazoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H17N3O/c1-14-8-6-12-17(22-14)21-23-19(15-9-4-3-5-10-15)16-11-7-13-18(25-2)20(16)24-21/h3-13H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VHFMCSKSHNYCGC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
327.137162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H17N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
327.37918
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC(=N1)C2=NC3=C(C=CC=C3OC)C(=N2)C4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC(=N1)C2=NC3=C(C=CC=C3OC)C(=N2)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
47.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
327.137162
25
0
0
0
0
0
0
0
1
1