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

C21H17ClN6O6 — CID 136876025

IUPAC(5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C21H17ClN6O6/c1-34-15-8-12(28(32)33)6-7-14(15)24-19(30)13-9-16(29)25-18-17(13)20(31)27-21(26-18)23-11-4-2-10(22)3-5-11/h2-8,13H,9H2,1H3,(H,24,30)(H3,23,25,26,27,29,31)/t13-/m0/s1
InChIKeyALCAKIRXJLGWAC-ZDUSSCGKSA-N
MW484.86 g/mol
LogP3.15
Rot. Bonds6

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

(5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876025) has the molecular formula C21H17ClN6O6 and a molecular weight of 484.86 g/mol. Its IUPAC name is (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876025
Molecular FormulaC21H17ClN6O6
Molecular Weight484.86 g/mol
Exact Mass484.09
IUPAC Name(5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C21H17ClN6O6/c1-34-15-8-12(28(32)33)6-7-14(15)24-19(30)13-9-16(29)25-18-17(13)20(31)27-21(26-18)23-11-4-2-10(22)3-5-11/h2-8,13H,9H2,1H3,(H,24,30)(H3,23,25,26,27,29,31)/t13-/m0/s1
InChIKeyALCAKIRXJLGWAC-ZDUSSCGKSA-N
XLogP3.15
TPSA168.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876274
(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875936
(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
(5R)-N-(2-chloro-4-methylphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876492
2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993942
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875984
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876554

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876025) is (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21.
What is the InChIKey of (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ALCAKIRXJLGWAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClN6O6/c1-34-15-8-12(28(32)33)6-7-14(15)24-19(30)13-9-16(29)25-18-17(13)20(31)27-21(26-18)23-11-4-2-10(22)3-5-11/h2-8,13H,9H2,1H3,(H,24,30)(H3,23,25,26,27,29,31)/t13-/m0/s1.
What are the key properties of (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 484.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-chloroanilino)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).