2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one

C14H12ClFN2O — CID 135473108

IUPAC2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H12ClFN2O/c1-3-4-10-8(2)17-13(18-14(10)19)9-5-6-12(16)11(15)7-9/h3,5-7H,1,4H2,2H3,(H,17,18,19)
InChIKeyQFXYHOORQFPEGM-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one

2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135473108) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135473108
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H12ClFN2O/c1-3-4-10-8(2)17-13(18-14(10)19)9-5-6-12(16)11(15)7-9/h3,5-7H,1,4H2,2H3,(H,17,18,19)
InChIKeyQFXYHOORQFPEGM-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-phenylpyrimidin-4-ol
CID 135449249
2-(4-Fluorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135629608
2-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136228074
5-Allyl-6-methyl-2-phenylpyrimidin-4-ol
CID 135411368
6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-4(3H)-pyrimidinone
CID 136852892
2-(3-chloro-4-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 135418978
5-Chloro-6-methyl-2-(4-trifluoromethyl-phenyl)-pyrimidin-4-ol
CID 135435538
2-(2-Fluoro-phenyl)-5,6,7,8-tetrahydro-quinazolin-4-ol
CID 135453191
2-(2-fluorophenyl)-7,8-dihydro-3H-quinazolin-4-one
CID 135461169
3-(2-Fluorophenyl)-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
CID 135509913
2-phenyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137179303

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135473108) is 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is QFXYHOORQFPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c1-3-4-10-8(2)17-13(18-14(10)19)9-5-6-12(16)11(15)7-9/h3,5-7H,1,4H2,2H3,(H,17,18,19).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 278.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135473108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).