4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile

C17H19N5O2S — CID 112921992

IUPAC4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H19N5O2S/c1-12-9-16(22(2)15-7-8-25(23,24)11-15)21-17(19-12)20-14-5-3-13(10-18)4-6-14/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeyFOJVUHZBYYDDNH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.02
Rot. Bonds4

About 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112921992) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112921992
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H19N5O2S/c1-12-9-16(22(2)15-7-8-25(23,24)11-15)21-17(19-12)20-14-5-3-13(10-18)4-6-14/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeyFOJVUHZBYYDDNH-UHFFFAOYSA-N
XLogP2.02
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921966
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
4-[[4-(dipropylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112926360
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237393
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287467

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112921992) is 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FOJVUHZBYYDDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-12-9-16(22(2)15-7-8-25(23,24)11-15)21-17(19-12)20-14-5-3-13(10-18)4-6-14/h3-6,9,15H,7-8,11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 357.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112921992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).