5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile

C24H21N5OS — CID 141258138

IUPAC5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCSc1nc(C)c2c(=O)n(-c3ccccc3)c(NCc3ccccc3C)nc2c1C#N
InChIInChI=1S/C24H21N5OS/c1-15-9-7-8-10-17(15)14-26-24-28-21-19(13-25)22(31-3)27-16(2)20(21)23(30)29(24)18-11-5-4-6-12-18/h4-12H,14H2,1-3H3,(H,26,28)
InChIKeyPLHAWVDUDNKNQC-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.60
Rot. Bonds5

About 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile

5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 141258138) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID141258138
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCSc1nc(C)c2c(=O)n(-c3ccccc3)c(NCc3ccccc3C)nc2c1C#N
InChIInChI=1S/C24H21N5OS/c1-15-9-7-8-10-17(15)14-26-24-28-21-19(13-25)22(31-3)27-16(2)20(21)23(30)29(24)18-11-5-4-6-12-18/h4-12H,14H2,1-3H3,(H,26,28)
InChIKeyPLHAWVDUDNKNQC-UHFFFAOYSA-N
XLogP4.60
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601
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
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
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
3-methylsulfanyl-1,5-diphenyl-6-(pyridin-3-ylmethylamino)pyrazolo[5,4-d]pyrimidin-4-one
CID 11259240
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 11807823
4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 177309620
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
1-ethyl-3-[(2-methylphenyl)methylamino]pyrazin-2-one
CID 62938284

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile (CID 141258138) is 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile is CSc1nc(C)c2c(=O)n(-c3ccccc3)c(NCc3ccccc3C)nc2c1C#N.
What is the InChIKey of 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is PLHAWVDUDNKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-15-9-7-8-10-17(15)14-26-24-28-21-19(13-25)22(31-3)27-16(2)20(21)23(30)29(24)18-11-5-4-6-12-18/h4-12H,14H2,1-3H3,(H,26,28).
What are the key properties of 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 427.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 141258138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).