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

C19H21ClN4O3S — CID 136885035

IUPAC(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-7-28-19-23-16-15(18(27)24-19)12(9-14(25)22-16)17(26)21-11-6-5-10(2)13(20)8-11/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,26)(H2,22,23,24,25,27)/t12-/m0/s1
InChIKeyIRZJELDIYSUENE-LBPRGKRZSA-N
MW420.92 g/mol
LogP3.69
Rot. Bonds6

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

(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136885035) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136885035
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-7-28-19-23-16-15(18(27)24-19)12(9-14(25)22-16)17(26)21-11-6-5-10(2)13(20)8-11/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,26)(H2,22,23,24,25,27)/t12-/m0/s1
InChIKeyIRZJELDIYSUENE-LBPRGKRZSA-N
XLogP3.69
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986531
(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)-2-butylsulfanyl-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885006
(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
(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-(3,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986831
(5S)-2-butylsulfanyl-N-(2,5-difluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885545
(5R)-N-(3,4-dimethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885475
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986539
(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
(5S)-N-(3-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885050

Frequently Asked Questions

What is the IUPAC name of (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136885035) is (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCCCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2.
What is the InChIKey of (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is IRZJELDIYSUENE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-3-4-7-28-19-23-16-15(18(27)24-19)12(9-14(25)22-16)17(26)21-11-6-5-10(2)13(20)8-11/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,26)(H2,22,23,24,25,27)/t12-/m0/s1.
What are the key properties of (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butylsulfanyl-N-(3-chloro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136885035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).