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

C20H15ClN6O5 — CID 135994787

IUPAC2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClN6O5/c21-10-4-3-5-11(8-10)22-20-25-17-16(19(30)26-20)12(9-15(28)24-17)18(29)23-13-6-1-2-7-14(13)27(31)32/h1-8,12H,9H2,(H,23,29)(H3,22,24,25,26,28,30)
InChIKeyNUBGHBFODVFPAE-UHFFFAOYSA-N
MW454.83 g/mol
LogP3.14
Rot. Bonds5

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

2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135994787) has the molecular formula C20H15ClN6O5 and a molecular weight of 454.83 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135994787
Molecular FormulaC20H15ClN6O5
Molecular Weight454.83 g/mol
Exact Mass454.08
IUPAC Name2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H15ClN6O5/c21-10-4-3-5-11(8-10)22-20-25-17-16(19(30)26-20)12(9-15(28)24-17)18(29)23-13-6-1-2-7-14(13)27(31)32/h1-8,12H,9H2,(H,23,29)(H3,22,24,25,26,28,30)
InChIKeyNUBGHBFODVFPAE-UHFFFAOYSA-N
XLogP3.14
TPSA159.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 53.14
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-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875939
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876060
(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(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-(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-(3-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876139
(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
(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
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 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135994787) is 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1CC(C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1.
What is the InChIKey of 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NUBGHBFODVFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O5/c21-10-4-3-5-11(8-10)22-20-25-17-16(19(30)26-20)12(9-15(28)24-17)18(29)23-13-6-1-2-7-14(13)27(31)32/h1-8,12H,9H2,(H,23,29)(H3,22,24,25,26,28,30).
What are the key properties of 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 454.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135994787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).