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

C21H20ClN3O4 — CID 135971589

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC(c1ccccc1)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C21H20ClN3O4/c1-12-8-9-13(10-15(12)22)11-23-20(27)16-17(26)21(28)25-19(24-16)18(29-2)14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyRAINCEPCNSBNGU-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.10
Rot. Bonds6

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

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135971589) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135971589
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC(c1ccccc1)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C21H20ClN3O4/c1-12-8-9-13(10-15(12)22)11-23-20(27)16-17(26)21(28)25-19(24-16)18(29-2)14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyRAINCEPCNSBNGU-UHFFFAOYSA-N
XLogP3.10
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.10
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-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 135971589) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is COC(c1ccccc1)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RAINCEPCNSBNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12-8-9-13(10-15(12)22)11-23-20(27)16-17(26)21(28)25-19(24-16)18(29-2)14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 3.10, 6 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-2-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135971589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).