2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one

C13H9F3N2O — CID 136692778

IUPAC2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(F)c(F)c2F)nc(C2CC2)[nH]1
InChIInChI=1S/C13H9F3N2O/c14-8-4-3-7(11(15)12(8)16)9-5-10(19)18-13(17-9)6-1-2-6/h3-6H,1-2H2,(H,17,18,19)
InChIKeyKHMMELIFLCYCFE-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.73
Rot. Bonds2

About 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one

2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136692778) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
PubChem CID136692778
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(F)c(F)c2F)nc(C2CC2)[nH]1
InChIInChI=1S/C13H9F3N2O/c14-8-4-3-7(11(15)12(8)16)9-5-10(19)18-13(17-9)6-1-2-6/h3-6H,1-2H2,(H,17,18,19)
InChIKeyKHMMELIFLCYCFE-UHFFFAOYSA-N
XLogP2.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-4-(3,4-difluorophenyl)-1H-pyrimidin-6-one
CID 136692579
4-(2-chloro-5-fluorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136770507
4-(3-chlorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136910495
2-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 136692542
2-cyclopropyl-4-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidin-6-one
CID 136770178
2-cyclopropyl-4-(2-ethoxyphenyl)-1H-pyrimidin-6-one
CID 136692612
4-(3-chloro-4-methylphenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136955676
4-(3-cyclobutylphenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136770354
4-(2,3-difluorophenyl)-2-methyl-1H-pyrimidin-6-one
CID 136769233
2-cyclobutyl-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729492
2-[1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
CID 136881857
4-(2,3-difluoro-4-methylphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136986671

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one (CID 136692778) is 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one is O=c1cc(-c2ccc(F)c(F)c2F)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is KHMMELIFLCYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c14-8-4-3-7(11(15)12(8)16)9-5-10(19)18-13(17-9)6-1-2-6/h3-6H,1-2H2,(H,17,18,19).
What are the key properties of 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 266.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).