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

C20H14Cl2N6O5 — CID 136876274

IUPAC(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2N6O5/c21-9-1-6-14(13(22)7-9)24-20-26-17-16(19(31)27-20)12(8-15(29)25-17)18(30)23-10-2-4-11(5-3-10)28(32)33/h1-7,12H,8H2,(H,23,30)(H3,24,25,26,27,29,31)/t12-/m1/s1
InChIKeyWLDCPGXKWFNADR-GFCCVEGCSA-N
MW489.28 g/mol
LogP3.79
Rot. Bonds5

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

(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876274) has the molecular formula C20H14Cl2N6O5 and a molecular weight of 489.28 g/mol. Its IUPAC name is (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876274
Molecular FormulaC20H14Cl2N6O5
Molecular Weight489.28 g/mol
Exact Mass488.04
IUPAC Name(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1
InChIInChI=1S/C20H14Cl2N6O5/c21-9-1-6-14(13(22)7-9)24-20-26-17-16(19(31)27-20)12(8-15(29)25-17)18(30)23-10-2-4-11(5-3-10)28(32)33/h1-7,12H,8H2,(H,23,30)(H3,24,25,26,27,29,31)/t12-/m1/s1
InChIKeyWLDCPGXKWFNADR-GFCCVEGCSA-N
XLogP3.79
TPSA159.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.79
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

(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-(2,4-dichloroanilino)-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876237
(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
dimethyl 5-[[(5S)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 136719654
(5S)-2-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876303
(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136719655
(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)-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
(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876260

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876274) is (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1.
What is the InChIKey of (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WLDCPGXKWFNADR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H14Cl2N6O5/c21-9-1-6-14(13(22)7-9)24-20-26-17-16(19(31)27-20)12(8-15(29)25-17)18(30)23-10-2-4-11(5-3-10)28(32)33/h1-7,12H,8H2,(H,23,30)(H3,24,25,26,27,29,31)/t12-/m1/s1.
What are the key properties of (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 489.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(2,4-dichloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).