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

C21H18ClN5O3 — CID 136876060

IUPAC(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C21H18ClN5O3/c1-11-5-2-3-8-15(11)24-19(29)14-10-16(28)25-18-17(14)20(30)27-21(26-18)23-13-7-4-6-12(22)9-13/h2-9,14H,10H2,1H3,(H,24,29)(H3,23,25,26,27,28,30)/t14-/m1/s1
InChIKeyWWXBXAPKUGURJT-CQSZACIVSA-N
MW423.86 g/mol
LogP3.54
Rot. Bonds4

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

(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876060) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876060
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C21H18ClN5O3/c1-11-5-2-3-8-15(11)24-19(29)14-10-16(28)25-18-17(14)20(30)27-21(26-18)23-13-7-4-6-12(22)9-13/h2-9,14H,10H2,1H3,(H,24,29)(H3,23,25,26,27,28,30)/t14-/m1/s1
InChIKeyWWXBXAPKUGURJT-CQSZACIVSA-N
XLogP3.54
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-anilino-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876142
2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994787
(5S)-2-(3-chloroanilino)-4,7-dioxo-N-(2-phenylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876089
(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-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875957
(5S)-2-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-N-carbamoyl-2-(3-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876149

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876060) is (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WWXBXAPKUGURJT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-11-5-2-3-8-15(11)24-19(29)14-10-16(28)25-18-17(14)20(30)27-21(26-18)23-13-7-4-6-12(22)9-13/h2-9,14H,10H2,1H3,(H,24,29)(H3,23,25,26,27,28,30)/t14-/m1/s1.
What are the key properties of (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).