9608063
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32
8
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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11
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8
10
20
6
8
13
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19
9
11
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15
28
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32
2
2
1
1
1
1
1
1
1
1
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1
2
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
6
-1
5
14
15
28
1
1
1
5
255
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9.7942
8.0622
8.9282
8.0622
6.3301
5.4641
3.732
7.1962
7.1962
8.9282
8.0622
9.7942
6.3301
4.5981
3.732
2.866
2
2
2.866
8.0622
6.6592
10.1042
10.3312
9.4842
5.7101
6.3301
6.9501
4.5981
2.866
1.4631
1.4631
2.866
-1
2
0.5
-1
-1
-0.5
0.5
-0.5
0.5
-0.5
1
1
-2
-1
-0.5
-1
-0.5
0.5
1
-1.62
0.81
0.4631
1.31
1.5369
-2
-2.62
-2
-1.62
-1.62
-0.81
0.81
1.62
8
8
8
8
8
8
8
8
8
8
8
8
3
3
4
4
7
7
8
9
15
16
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18
10
11
8
10
15
19
9
11
16
17
18
19
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C073B0000000000000000000000000000000000000002C4000000000000000018000001E00180000000808C196043F8093C81000A801357754009280203102200CD8203864D88820E2C09191842008788F22C8C8471000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-6-[methyl-[(E)-2-pyridylmethyleneamino]amino]-1H-pyrimidine-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-6-[methyl-[(E)-2-pyridinylmethylideneamino]amino]-1H-pyrimidine-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-6-[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]-1H-pyrimidine-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-6-[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]-1H-pyrimidine-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-6-[methyl-[(E)-2-pyridylmethyleneamino]amino]uracil
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H13N5O2/c1-16-11(18)7-10(15-12(16)19)17(2)14-8-9-5-3-4-6-13-9/h3-8H,1-2H3,(H,15,19)/b14-8+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YBOQDOOMKLWBAU-RIYZIHGNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
259.106925
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H13N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
259.26392
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C(=O)C=C(NC1=O)N(C)N=CC2=CC=CC=N2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C(=O)C=C(NC1=O)N(C)/N=C/C2=CC=CC=N2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
77.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
259.106925
19
0
0
0
1
1
0
0
1
4