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

C18H20N4O3S — CID 136884951

IUPAC(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C)CC(=O)N2
InChIInChI=1S/C18H20N4O3S/c1-3-8-26-18-21-15-14(17(25)22-18)11(9-13(23)20-15)16(24)19-12-7-5-4-6-10(12)2/h4-7,11H,3,8-9H2,1-2H3,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1
InChIKeyDHPYOAJMEQKCEN-NSHDSACASA-N
MW372.45 g/mol
LogP2.64
Rot. Bonds5

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

(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136884951) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136884951
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C)CC(=O)N2
InChIInChI=1S/C18H20N4O3S/c1-3-8-26-18-21-15-14(17(25)22-18)11(9-13(23)20-15)16(24)19-12-7-5-4-6-10(12)2/h4-7,11H,3,8-9H2,1-2H3,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1
InChIKeyDHPYOAJMEQKCEN-NSHDSACASA-N
XLogP2.64
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.64
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
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
(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-(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
(5R)-2-butylsulfanyl-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885038
(5R)-N-(4-bromo-2-methylphenyl)-2-butylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885042
(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885452
(5R)-2-butylsulfanyl-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885006
(5S)-N-(2-bromophenyl)-2-ethylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884907
(5R)-2-ethylsulfanyl-N-(2-fluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884914

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136884951) is (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1C)CC(=O)N2.
What is the InChIKey of (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DHPYOAJMEQKCEN-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-3-8-26-18-21-15-14(17(25)22-18)11(9-13(23)20-15)16(24)19-12-7-5-4-6-10(12)2/h4-7,11H,3,8-9H2,1-2H3,(H,19,24)(H2,20,21,22,23,25)/t11-/m0/s1.
What are the key properties of (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136884951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).