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

C21H17Cl2N5O3 — CID 136876260

IUPAC(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1
InChIInChI=1S/C21H17Cl2N5O3/c22-12-6-7-15(14(23)8-12)25-21-27-18-17(20(31)28-21)13(9-16(29)26-18)19(30)24-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,24,30)(H3,25,26,27,28,29,31)/t13-/m1/s1
InChIKeyWDAMFLGFEYJRKL-CYBMUJFWSA-N
MW458.31 g/mol
LogP3.56
Rot. Bonds5

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

(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876260) has the molecular formula C21H17Cl2N5O3 and a molecular weight of 458.31 g/mol. Its IUPAC name is (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876260
Molecular FormulaC21H17Cl2N5O3
Molecular Weight458.31 g/mol
Exact Mass457.07
IUPAC Name(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1
InChIInChI=1S/C21H17Cl2N5O3/c22-12-6-7-15(14(23)8-12)25-21-27-18-17(20(31)28-21)13(9-16(29)26-18)19(30)24-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,24,30)(H3,25,26,27,28,29,31)/t13-/m1/s1
InChIKeyWDAMFLGFEYJRKL-CYBMUJFWSA-N
XLogP3.56
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876262
(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
(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876007
(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-(2,4-dichloroanilino)-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876237
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
(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-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876649
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

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876260) is (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(Cl)cc3Cl)[nH]c2=O)N1.
What is the InChIKey of (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WDAMFLGFEYJRKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3/c22-12-6-7-15(14(23)8-12)25-21-27-18-17(20(31)28-21)13(9-16(29)26-18)19(30)24-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,24,30)(H3,25,26,27,28,29,31)/t13-/m1/s1.
What are the key properties of (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 458.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).