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

C22H20ClN5O4 — CID 135994786

IUPACN-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2
InChIInChI=1S/C22H20ClN5O4/c1-11-7-8-12(23)9-15(11)24-20(30)13-10-17(29)26-19-18(13)21(31)28-22(27-19)25-14-5-3-4-6-16(14)32-2/h3-9,13H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31)
InChIKeyVRORCLZAWAFXNP-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.55
Rot. Bonds5

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

N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135994786) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135994786
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2
InChIInChI=1S/C22H20ClN5O4/c1-11-7-8-12(23)9-15(11)24-20(30)13-10-17(29)26-19-18(13)21(31)28-22(27-19)25-14-5-3-4-6-16(14)32-2/h3-9,13H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31)
InChIKeyVRORCLZAWAFXNP-UHFFFAOYSA-N
XLogP3.55
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-(2-methoxyanilino)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876564
(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)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876554
(5R)-N-(3,5-dimethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876514
(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
(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)-N-(2-ethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876522
(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-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876602
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876598
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135994786) is N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is COc1ccccc1Nc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VRORCLZAWAFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-11-7-8-12(23)9-15(11)24-20(30)13-10-17(29)26-19-18(13)21(31)28-22(27-19)25-14-5-3-4-6-16(14)32-2/h3-9,13H,10H2,1-2H3,(H,24,30)(H3,25,26,27,28,29,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 453.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135994786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).