N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide

C24H25ClN4O4 — CID 54681880

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCOCC3)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-15-7-8-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-5-3-4-6-19(17)29-9-11-33-12-10-29/h3-8,13,30H,9-12,14H2,1-2H3,(H,26,31)
InChIKeyAGWZOAMLZNZRGH-UHFFFAOYSA-N
MW468.94 g/mol
LogP2.88
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54681880) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide
PubChem CID54681880
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCOCC3)n(C)c(=O)c2O)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-15-7-8-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-5-3-4-6-19(17)29-9-11-33-12-10-29/h3-8,13,30H,9-12,14H2,1-2H3,(H,26,31)
InChIKeyAGWZOAMLZNZRGH-UHFFFAOYSA-N
XLogP2.88
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide (CID 54681880) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccccc3N3CCOCC3)n(C)c(=O)c2O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is AGWZOAMLZNZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-15-7-8-16(13-18(15)25)14-26-23(31)20-21(30)24(32)28(2)22(27-20)17-5-3-4-6-19(17)29-9-11-33-12-10-29/h3-8,13,30H,9-12,14H2,1-2H3,(H,26,31).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).