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

C24H26ClN3O4 — CID 135601596

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide
SMILESCCCC(OCc1ccccc1)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C24H26ClN3O4/c1-3-7-19(32-14-16-8-5-4-6-9-16)22-27-20(21(29)24(31)28-22)23(30)26-13-17-11-10-15(2)18(25)12-17/h4-6,8-12,19,29H,3,7,13-14H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyFOVDYSWYMSBXPI-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.43
Rot. Bonds9

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

N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide (PubChem CID 135601596) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide
PubChem CID135601596
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide
SMILESCCCC(OCc1ccccc1)c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)[nH]1
InChIInChI=1S/C24H26ClN3O4/c1-3-7-19(32-14-16-8-5-4-6-9-16)22-27-20(21(29)24(31)28-22)23(30)26-13-17-11-10-15(2)18(25)12-17/h4-6,8-12,19,29H,3,7,13-14H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyFOVDYSWYMSBXPI-UHFFFAOYSA-N
XLogP4.43
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.43
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-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide (CID 135601596) is N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide is CCCC(OCc1ccccc1)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-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is FOVDYSWYMSBXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-3-7-19(32-14-16-8-5-4-6-9-16)22-27-20(21(29)24(31)28-22)23(30)26-13-17-11-10-15(2)18(25)12-17/h4-6,8-12,19,29H,3,7,13-14H2,1-2H3,(H,26,30)(H,27,28,31).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 455.94 g/mol, XLogP of 4.43, 9 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-(1-phenylmethoxybutyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).