3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile

C19H18ClN5OS — CID 141174601

IUPAC3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCSc1nc(C)c2c(=O)n(-c3ccc(Cl)cc3)c(NC(C)C)nc2c1C#N
InChIInChI=1S/C19H18ClN5OS/c1-10(2)22-19-24-16-14(9-21)17(27-4)23-11(3)15(16)18(26)25(19)13-7-5-12(20)6-8-13/h5-8,10H,1-4H3,(H,22,24)
InChIKeyUXBSFMSHRDQYKV-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.16
Rot. Bonds4

About 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile

3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 141174601) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID141174601
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCSc1nc(C)c2c(=O)n(-c3ccc(Cl)cc3)c(NC(C)C)nc2c1C#N
InChIInChI=1S/C19H18ClN5OS/c1-10(2)22-19-24-16-14(9-21)17(27-4)23-11(3)15(16)18(26)25(19)13-7-5-12(20)6-8-13/h5-8,10H,1-4H3,(H,22,24)
InChIKeyUXBSFMSHRDQYKV-UHFFFAOYSA-N
XLogP4.16
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile with MolForge

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Related Compounds

8-methyl-3-methylsulfanyl-5,11-diphenyl-12-(propan-2-ylamino)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 25172764
5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141258138
3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 139236813
2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174596
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 11807823
3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 46193160
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
3-phenyl-2-(propan-2-ylamino)quinazolin-4-one
CID 11011362
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600611
1-(4-chlorophenyl)-4-hydroxy-6-oxo-2-phenyl-5-propan-2-ylpyridine-3-carbonitrile
CID 110273584

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 141174601) is 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile is CSc1nc(C)c2c(=O)n(-c3ccc(Cl)cc3)c(NC(C)C)nc2c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is UXBSFMSHRDQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-10(2)22-19-24-16-14(9-21)17(27-4)23-11(3)15(16)18(26)25(19)13-7-5-12(20)6-8-13/h5-8,10H,1-4H3,(H,22,24).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile?
3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 399.91 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 141174601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).