(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C24H24N4O3S — CID 136885452

IUPAC(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCCc4ccccc4)[nH]c(=O)c32)c(C)c1
InChIInChI=1S/C24H24N4O3S/c1-14-8-9-18(15(2)12-14)25-22(30)17-13-19(29)26-21-20(17)23(31)28-24(27-21)32-11-10-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,25,30)(H2,26,27,28,29,31)/t17-/m0/s1
InChIKeyQPLCGGFQDLWRJV-KRWDZBQOSA-N
MW448.55 g/mol
LogP3.79
Rot. Bonds6

About (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885452) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885452
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCCc4ccccc4)[nH]c(=O)c32)c(C)c1
InChIInChI=1S/C24H24N4O3S/c1-14-8-9-18(15(2)12-14)25-22(30)17-13-19(29)26-21-20(17)23(31)28-24(27-21)32-11-10-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,25,30)(H2,26,27,28,29,31)/t17-/m0/s1
InChIKeyQPLCGGFQDLWRJV-KRWDZBQOSA-N
XLogP3.79
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885047
(5S)-N-(3-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885050
N-(3,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986831
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986825
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884951
(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884996
N-(3-methoxyphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986628
(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(5R)-N-(4-bromo-2-methylphenyl)-2-butylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885042
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851
(5S)-2-benzylsulfanyl-N-(3-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885134
N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885452) is (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCCc4ccccc4)[nH]c(=O)c32)c(C)c1.
What is the InChIKey of (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QPLCGGFQDLWRJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14-8-9-18(15(2)12-14)25-22(30)17-13-19(29)26-21-20(17)23(31)28-24(27-21)32-11-10-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,25,30)(H2,26,27,28,29,31)/t17-/m0/s1.
What are the key properties of (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).