2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one

C13H14FN3O — CID 135978384

IUPAC2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H14FN3O/c1-8-3-4-9(5-11(8)14)13-16-10(7-15-2)6-12(18)17-13/h3-6,15H,7H2,1-2H3,(H,16,17,18)
InChIKeyKLRQCLNGSFSDQF-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.60
Rot. Bonds3

About 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one

2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 135978384) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID135978384
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(-c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H14FN3O/c1-8-3-4-9(5-11(8)14)13-16-10(7-15-2)6-12(18)17-13/h3-6,15H,7H2,1-2H3,(H,16,17,18)
InChIKeyKLRQCLNGSFSDQF-UHFFFAOYSA-N
XLogP1.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
6-Methyl-2-phenylpyrimidin-4-ol
CID 135448999
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
2-Phenylpyrimidin-4-ol
CID 259156
(5Z)-5-(4-fluorobenzylidene)-2-(4-methylphenyl)-3,5-dihydro-4H-imidazol-4-one
CID 135517621
5,6-Diamino-2-phenylpyrimidin-4(3H)-one
CID 135401368
N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-(p-tolyl)pyrimidine-4-carboxamide
CID 135446350
6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
2-Ethyl-6-phenyl-4(3H)-pyrimidinone
CID 135473407
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135578165

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one (CID 135978384) is 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(-c2ccc(C)c(F)c2)n1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is KLRQCLNGSFSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-3-4-9(5-11(8)14)13-16-10(7-15-2)6-12(18)17-13/h3-6,15H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 247.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).