N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide

C27H24ClN3O4 — CID 135601667

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(C(OCc3ccccc3)c3ccccc3)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C27H24ClN3O4/c1-17-12-13-19(14-21(17)28)15-29-26(33)22-23(32)27(34)31-25(30-22)24(20-10-6-3-7-11-20)35-16-18-8-4-2-5-9-18/h2-14,24,32H,15-16H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyBAWDOLGKOXGTIB-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.67
Rot. Bonds8

About N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide (PubChem CID 135601667) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide
PubChem CID135601667
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(C(OCc3ccccc3)c3ccccc3)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C27H24ClN3O4/c1-17-12-13-19(14-21(17)28)15-29-26(33)22-23(32)27(34)31-25(30-22)24(20-10-6-3-7-11-20)35-16-18-8-4-2-5-9-18/h2-14,24,32H,15-16H2,1H3,(H,29,33)(H,30,31,34)
InChIKeyBAWDOLGKOXGTIB-UHFFFAOYSA-N
XLogP4.67
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide (CID 135601667) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(C(OCc3ccccc3)c3ccccc3)[nH]c(=O)c2O)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is BAWDOLGKOXGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-17-12-13-19(14-21(17)28)15-29-26(33)22-23(32)27(34)31-25(30-22)24(20-10-6-3-7-11-20)35-16-18-8-4-2-5-9-18/h2-14,24,32H,15-16H2,1H3,(H,29,33)(H,30,31,34).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-[phenyl(phenylmethoxy)methyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).