[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone

C9H7ClF2N2O — CID 19074108

IUPAC[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone
SMILESO=C(c1cncnc1C(F)(F)Cl)C1CC1
InChIInChI=1S/C9H7ClF2N2O/c10-9(11,12)8-6(3-13-4-14-8)7(15)5-1-2-5/h3-5H,1-2H2
InChIKeyMJWYSRDGFYVIQE-UHFFFAOYSA-N
MW232.62 g/mol
LogP2.36
Rot. Bonds3

About [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone

[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone (PubChem CID 19074108) has the molecular formula C9H7ClF2N2O and a molecular weight of 232.62 g/mol. Its IUPAC name is [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone
PubChem CID19074108
Molecular FormulaC9H7ClF2N2O
Molecular Weight232.62 g/mol
Exact Mass232.02
IUPAC Name[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone
SMILESO=C(c1cncnc1C(F)(F)Cl)C1CC1
InChIInChI=1S/C9H7ClF2N2O/c10-9(11,12)8-6(3-13-4-14-8)7(15)5-1-2-5/h3-5H,1-2H2
InChIKeyMJWYSRDGFYVIQE-UHFFFAOYSA-N
XLogP2.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone?
The IUPAC name of [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone (CID 19074108) is [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone is O=C(c1cncnc1C(F)(F)Cl)C1CC1.
What is the InChIKey of [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone?
The InChIKey is MJWYSRDGFYVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O/c10-9(11,12)8-6(3-13-4-14-8)7(15)5-1-2-5/h3-5H,1-2H2.
What are the key properties of [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone?
[4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone has a molecular weight of 232.62 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[chloro(difluoro)methyl]pyrimidin-5-yl]-cyclopropylmethanone is sourced from PubChem (CID 19074108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).