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

C16H15BrN4O3S — CID 136884891

IUPAC(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2
InChIInChI=1S/C16H15BrN4O3S/c1-7-5-8(17)3-4-10(7)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)/t9-/m1/s1
InChIKeyKOWVZCNKLFKTFV-SECBINFHSA-N
MW423.29 g/mol
LogP2.63
Rot. Bonds3

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

(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136884891) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136884891
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC Name(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2
InChIInChI=1S/C16H15BrN4O3S/c1-7-5-8(17)3-4-10(7)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)/t9-/m1/s1
InChIKeyKOWVZCNKLFKTFV-SECBINFHSA-N
XLogP2.63
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(4-bromo-2-methylphenyl)-4,7-dioxo-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884996
(5R)-N-(4-bromo-2-methylphenyl)-2-butylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885042
N-(5-fluoro-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986849
(5R)-N-(3,4-dimethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885475
(5S)-N-(2-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884865
(5R)-N-(2,4-dimethoxyphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884897
N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986531
N-(4-fluorophenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986524
(5R)-N-(2-ethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884875
(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885452
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986825
(5R)-2-methylsulfanyl-4,7-dioxo-N-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884874

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136884891) is (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1C)CC(=O)N2.
What is the InChIKey of (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KOWVZCNKLFKTFV-SECBINFHSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-7-5-8(17)3-4-10(7)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)/t9-/m1/s1.
What are the key properties of (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 423.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(4-bromo-2-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136884891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).