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

C21H18N6O5 — CID 136875936

IUPAC(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C21H18N6O5/c1-11-7-8-13(27(31)32)9-15(11)23-19(29)14-10-16(28)24-18-17(14)20(30)26-21(25-18)22-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,23,29)(H3,22,24,25,26,28,30)/t14-/m1/s1
InChIKeyFUAQWZZJVXHZGH-CQSZACIVSA-N
MW434.41 g/mol
LogP2.79
Rot. Bonds5

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

(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875936) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875936
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C21H18N6O5/c1-11-7-8-13(27(31)32)9-15(11)23-19(29)14-10-16(28)24-18-17(14)20(30)26-21(25-18)22-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,23,29)(H3,22,24,25,26,28,30)/t14-/m1/s1
InChIKeyFUAQWZZJVXHZGH-CQSZACIVSA-N
XLogP2.79
TPSA159.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(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-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875957
(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-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875939
(5S)-2-anilino-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875885
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(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
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960345
(5S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875443
(5R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742689
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876060

Frequently Asked Questions

What is the IUPAC name of (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875936) is (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FUAQWZZJVXHZGH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-11-7-8-13(27(31)32)9-15(11)23-19(29)14-10-16(28)24-18-17(14)20(30)26-21(25-18)22-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,23,29)(H3,22,24,25,26,28,30)/t14-/m1/s1.
What are the key properties of (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).