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

C23H22N4O3S — CID 136885047

IUPAC(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(SCCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C23H22N4O3S/c1-14-7-5-6-10-17(14)24-21(29)16-13-18(28)25-20-19(16)22(30)27-23(26-20)31-12-11-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyYQUGGKKTQNCUPC-MRXNPFEDSA-N
MW434.52 g/mol
LogP3.48
Rot. Bonds6

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

(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885047) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885047
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(SCCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C23H22N4O3S/c1-14-7-5-6-10-17(14)24-21(29)16-13-18(28)25-20-19(16)22(30)27-23(26-20)31-12-11-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1
InChIKeyYQUGGKKTQNCUPC-MRXNPFEDSA-N
XLogP3.48
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885452
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884951
N-(3,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986831
N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986678
(5R)-N-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885178
(5S)-N-(3-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885050
2-benzylsulfanyl-N-(5-fluoro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986851
N-(3-methoxyphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986628
N-(2-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986686
N-(2-ethylphenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986551
(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)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884996

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885047) is (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(SCCc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YQUGGKKTQNCUPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-7-5-6-10-17(14)24-21(29)16-13-18(28)25-20-19(16)22(30)27-23(26-20)31-12-11-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3,(H,24,29)(H2,25,26,27,28,30)/t16-/m1/s1.
What are the key properties of (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).