59242082
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2
3.732
2.866
5.4641
4.5981
5.4641
3.732
2.866
5.4641
4.5981
6.3301
6.3301
2.866
4.5981
7.2241
7.2241
2
3.732
6.3301
8.1301
8.1301
4.5981
3.732
3.732
2.866
2.866
2
4.3426
3.9441
2.2554
2.654
2.556
2.3291
3.176
7.2169
7.2169
2.31
1.4631
1.69
4.042
4.269
3.422
6.0201
6.8671
6.6401
8.6659
8.6659
5.135
3.732
3.732
2.3291
1.38
2
2.62
-3.5
1.5
4
-1.5
0
1.5
2.5
3
-0.5
1
0
1
1
-2
-0.5347
1.5347
4.5
4.5
-2
-0.0208
1.0208
-3
-1.5
-3.5
-2
-3
-4.5
2.3923
3.0826
3.1077
2.4174
1.5369
0.69
0.4631
-1.1546
2.1546
5.0369
4.81
3.9631
3.9631
4.81
5.0369
-2.5369
-2.31
-1.4631
-0.3329
1.3329
-3.31
-0.88
-4.12
-1.69
-4.5
-5.12
-4.5
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
440
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122A00998203E6C988C6EE2C4F9DB9434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethyl-quinazoline-2,4-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethylquinazoline-2,4-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)-2-N,4-N-dimethylquinazoline-2,4-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethyl-quinazoline-2,4-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(dimethylamino)ethyl-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]-methyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H27N5O/c1-24(2)14-15-25(3)21-22-19-9-7-6-8-18(19)20(23-21)26(4)16-10-12-17(27-5)13-11-16/h6-13H,14-15H2,1-5H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WSEUYQVWIOTPBX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.221561
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H27N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.47198
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCN(C)C1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCN(C)C1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
44.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.221561
27
0
0
0
0
0
0
0
1
1