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

C16H15ClN4O3S — CID 135986531

IUPACN-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C16H15ClN4O3S/c1-7-3-4-8(5-10(7)17)18-14(23)9-6-11(22)19-13-12(9)15(24)21-16(20-13)25-2/h3-5,9H,6H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)
InChIKeyDMXVCLCALHPKOW-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.52
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135986531) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135986531
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C16H15ClN4O3S/c1-7-3-4-8(5-10(7)17)18-14(23)9-6-11(22)19-13-12(9)15(24)21-16(20-13)25-2/h3-5,9H,6H2,1-2H3,(H,18,23)(H2,19,20,21,22,24)
InChIKeyDMXVCLCALHPKOW-UHFFFAOYSA-N
XLogP2.52
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(3,4-dimethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885475
(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885035
N-(4-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986524
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885238
N-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986849
(5R)-2-methylsulfanyl-4,7-dioxo-N-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884874
(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884891
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875540
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742721
(5S)-N-(3,4-dichlorophenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876740
(5S)-N-(3-chloro-4-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876669
N-(3,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986831

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135986531) is N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DMXVCLCALHPKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-7-3-4-8(5-10(7)17)18-14(23)9-6-11(22)19-13-12(9)15(24)21-16(20-13)25-2/h3-5,9H,6H2,1-2H3,(H,18,23)(H2,19,20,21,22,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 378.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).