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

C22H20ClN5O3 — CID 136875984

IUPAC(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C22H20ClN5O3/c1-2-12-5-3-4-6-16(12)25-20(30)15-11-17(29)26-19-18(15)21(31)28-22(27-19)24-14-9-7-13(23)8-10-14/h3-10,15H,2,11H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t15-/m1/s1
InChIKeyMHJURHMVZXVSBH-OAHLLOKOSA-N
MW437.89 g/mol
LogP3.79
Rot. Bonds5

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

(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875984) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875984
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C22H20ClN5O3/c1-2-12-5-3-4-6-16(12)25-20(30)15-11-17(29)26-19-18(15)21(31)28-22(27-19)24-14-9-7-13(23)8-10-14/h3-10,15H,2,11H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t15-/m1/s1
InChIKeyMHJURHMVZXVSBH-OAHLLOKOSA-N
XLogP3.79
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-(3,5-dichloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876170
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-ethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876522
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
(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-(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
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-2-(4-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136875994
(5S)-2-(3,5-dichloroanilino)-N-(2-ethoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876175
(5S)-2-(4-chloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876007

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875984) is (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21.
What is the InChIKey of (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MHJURHMVZXVSBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-2-12-5-3-4-6-16(12)25-20(30)15-11-17(29)26-19-18(15)21(31)28-22(27-19)24-14-9-7-13(23)8-10-14/h3-10,15H,2,11H2,1H3,(H,25,30)(H3,24,26,27,28,29,31)/t15-/m1/s1.
What are the key properties of (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).