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

C21H17ClFN5O3 — CID 136876142

IUPAC(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(F)c1
InChIInChI=1S/C21H17ClFN5O3/c1-10-5-6-15(14(23)7-10)25-19(30)13-9-16(29)26-18-17(13)20(31)28-21(27-18)24-12-4-2-3-11(22)8-12/h2-8,13H,9H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t13-/m1/s1
InChIKeyQHAOZRATCJAMHZ-CYBMUJFWSA-N
MW441.85 g/mol
LogP3.68
Rot. Bonds4

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

(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876142) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876142
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(F)c1
InChIInChI=1S/C21H17ClFN5O3/c1-10-5-6-15(14(23)7-10)25-19(30)13-9-16(29)26-18-17(13)20(31)28-21(27-18)24-12-4-2-3-11(22)8-12/h2-8,13H,9H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t13-/m1/s1
InChIKeyQHAOZRATCJAMHZ-CYBMUJFWSA-N
XLogP3.68
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876060
(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-(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)-2-anilino-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
(5S)-2-anilino-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875928
(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
2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994787
(5R)-N-(2,5-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876389
(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875957
(5S)-2-(3,5-dichloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876155

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (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) is (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(F)c1.
What is the InChIKey of (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QHAOZRATCJAMHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-10-5-6-15(14(23)7-10)25-19(30)13-9-16(29)26-18-17(13)20(31)28-21(27-18)24-12-4-2-3-11(22)8-12/h2-8,13H,9H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t13-/m1/s1.
What are the key properties of (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 441.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).