49786546
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6.4103
2.866
4.5981
4.5981
3.732
2.866
5.4641
5.4641
4.5981
6.9939
6.4103
3.732
7.9939
3.732
3.732
8.4939
8.4939
2.866
9.4939
9.4939
9.9939
2
2.866
2
6.6029
5.135
3.1215
3.52
4.3426
3.9441
8.1839
8.1839
2.3291
3.0781
3.4766
9.8039
9.8039
10.6139
1.4631
3.486
2.866
2.246
1.4631
2.5369
0.0547
3.25
1.25
-1.75
-0.25
-1.75
-0.25
-1.25
0.25
-0.75
-1.5547
1.75
-0.75
-1.25
2.75
-1.616
0.116
-2.75
-1.616
0.116
-0.75
-3.25
4.25
-4.25
-2.144
1.56
1.8577
1.1674
2.6423
3.3326
-2.153
0.653
-1.44
-3.3326
-2.6423
-2.153
0.653
-0.75
-2.94
4.25
4.87
4.25
-4.56
-4.56
8
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13
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21
0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
391
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0004000000000000000000000000001200000003C400000000000005801FC00001E04100000000C08E1DE0633F1B6C81408A4032662640083A0A9210AB04998BC3864988A2822E0D9D185240C689002F8C8271080C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2-allyl-N4-(2-methoxyethyl)-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N4-(2-methoxyethyl)-6-phenyl-N2-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-N-(2-methoxyethyl)-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N4-(2-methoxyethyl)-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
allyl-[4-(2-methoxyethylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H20N4OS/c1-3-9-20-18-21-14-12-15(13-7-5-4-6-8-13)24-16(14)17(22-18)19-10-11-23-2/h3-8,12H,1,9-11H2,2H3,(H2,19,20,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VRIKSZAQJMZUBW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
340.135782
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H20N4OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
340.4426
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)NCC=C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)NCC=C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
87.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
340.135782
24
0
0
0
0
0
0
0
1
6