1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone

C16H14ClFN2O — CID 147070623

IUPAC1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1ccc(Cc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C16H14ClFN2O/c17-16-19-9-13(18)14(20-16)7-10-3-5-12(6-4-10)15(21)8-11-1-2-11/h3-6,9,11H,1-2,7-8H2
InChIKeyBEZBMTKWLTZFIA-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone

1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone (PubChem CID 147070623) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone
PubChem CID147070623
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)c1ccc(Cc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C16H14ClFN2O/c17-16-19-9-13(18)14(20-16)7-10-3-5-12(6-4-10)15(21)8-11-1-2-11/h3-6,9,11H,1-2,7-8H2
InChIKeyBEZBMTKWLTZFIA-UHFFFAOYSA-N
XLogP3.84
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-fluoro-4-(pyridin-4-ylmethyl)pyrimidine
CID 79079168
2-(2-chloro-5-fluoropyrimidin-4-yl)-1-cyclopentylethanone
CID 159350552
1-(2-chloropyrimidin-4-yl)-2-cyclopropylethanone
CID 159147745
ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
CID 167388788
2-cyclohexyl-1-(4-fluorophenyl)ethanone
CID 12505091
trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464659
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
1-(4-fluorophenyl)-2-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethanone
CID 10360079
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
2-chloro-5-fluoropyrimidine-4-carbaldehyde
CID 171934886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone (CID 147070623) is 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone is O=C(CC1CC1)c1ccc(Cc2nc(Cl)ncc2F)cc1.
What is the InChIKey of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone?
The InChIKey is BEZBMTKWLTZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-16-19-9-13(18)14(20-16)7-10-3-5-12(6-4-10)15(21)8-11-1-2-11/h3-6,9,11H,1-2,7-8H2.
What are the key properties of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone?
1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone has a molecular weight of 304.75 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]phenyl]-2-cyclopropylethanone is sourced from PubChem (CID 147070623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).