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

C21H18ClN5O3 — CID 136875878

IUPAC(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H18ClN5O3/c1-11-2-6-13(7-3-11)23-19(29)15-10-16(28)25-18-17(15)20(30)27-21(26-18)24-14-8-4-12(22)5-9-14/h2-9,15H,10H2,1H3,(H,23,29)(H3,24,25,26,27,28,30)/t15-/m1/s1
InChIKeyFOUDTZWNTOATAI-OAHLLOKOSA-N
MW423.86 g/mol
LogP3.54
Rot. Bonds4

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

(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875878) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875878
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H18ClN5O3/c1-11-2-6-13(7-3-11)23-19(29)15-10-16(28)25-18-17(15)20(30)27-21(26-18)24-14-8-4-12(22)5-9-14/h2-9,15H,10H2,1H3,(H,23,29)(H3,24,25,26,27,28,30)/t15-/m1/s1
InChIKeyFOUDTZWNTOATAI-OAHLLOKOSA-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

(5S)-2-(3,5-dichloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876155
(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-(4-chloroanilino)-N-(3,5-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876012
(5R)-N-(3,5-dimethylphenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876701
ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136875994
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
(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-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
(5R)-N-carbamoyl-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876051

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875878) is (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FOUDTZWNTOATAI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-11-2-6-13(7-3-11)23-19(29)15-10-16(28)25-18-17(15)20(30)27-21(26-18)24-14-8-4-12(22)5-9-14/h2-9,15H,10H2,1H3,(H,23,29)(H3,24,25,26,27,28,30)/t15-/m1/s1.
What are the key properties of (5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(4-chloroanilino)-N-(4-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-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).