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

C21H17Cl2N5O4 — CID 136876554

IUPAC(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C21H17Cl2N5O4/c1-32-15-5-3-2-4-14(15)25-21-27-18-17(20(31)28-21)11(9-16(29)26-18)19(30)24-10-6-7-12(22)13(23)8-10/h2-8,11H,9H2,1H3,(H,24,30)(H3,25,26,27,28,29,31)/t11-/m0/s1
InChIKeyCJXDJZGRHVLFHC-NSHDSACASA-N
MW474.30 g/mol
LogP3.89
Rot. Bonds5

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

(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876554) has the molecular formula C21H17Cl2N5O4 and a molecular weight of 474.30 g/mol. Its IUPAC name is (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876554
Molecular FormulaC21H17Cl2N5O4
Molecular Weight474.30 g/mol
Exact Mass473.07
IUPAC Name(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2
InChIInChI=1S/C21H17Cl2N5O4/c1-32-15-5-3-2-4-14(15)25-21-27-18-17(20(31)28-21)11(9-16(29)26-18)19(30)24-10-6-7-12(22)13(23)8-10/h2-8,11H,9H2,1H3,(H,24,30)(H3,25,26,27,28,29,31)/t11-/m0/s1
InChIKeyCJXDJZGRHVLFHC-NSHDSACASA-N
XLogP3.89
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-N-(3,5-dimethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876514
N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994786
(5R)-N-(2-ethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876522
(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)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876602
(5R)-2-(4-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876598
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(5R)-2-(2-methoxyanilino)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876564
(5S)-2-(3-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876139
(5S)-2-(2,4-dichloroanilino)-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876237
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876554) is (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N2.
What is the InChIKey of (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is CJXDJZGRHVLFHC-NSHDSACASA-N. The full InChI is InChI=1S/C21H17Cl2N5O4/c1-32-15-5-3-2-4-14(15)25-21-27-18-17(20(31)28-21)11(9-16(29)26-18)19(30)24-10-6-7-12(22)13(23)8-10/h2-8,11H,9H2,1H3,(H,24,30)(H3,25,26,27,28,29,31)/t11-/m0/s1.
What are the key properties of (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 474.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).