4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C14H12F2N2OS — CID 136986968

IUPAC4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(SCc2cccc(F)c2F)[nH]1
InChIInChI=1S/C14H12F2N2OS/c15-10-3-1-2-9(13(10)16)7-20-14-17-11(8-4-5-8)6-12(19)18-14/h1-3,6,8H,4-5,7H2,(H,17,18,19)
InChIKeyGDQKGVCSBBIFKK-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.22
Rot. Bonds4

About 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136986968) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136986968
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(SCc2cccc(F)c2F)[nH]1
InChIInChI=1S/C14H12F2N2OS/c15-10-3-1-2-9(13(10)16)7-20-14-17-11(8-4-5-8)6-12(19)18-14/h1-3,6,8H,4-5,7H2,(H,17,18,19)
InChIKeyGDQKGVCSBBIFKK-UHFFFAOYSA-N
XLogP3.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one 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-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 136986968) is 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is O=c1cc(C2CC2)nc(SCc2cccc(F)c2F)[nH]1.
What is the InChIKey of 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is GDQKGVCSBBIFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-10-3-1-2-9(13(10)16)7-20-14-17-11(8-4-5-8)6-12(19)18-14/h1-3,6,8H,4-5,7H2,(H,17,18,19).
What are the key properties of 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 294.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136986968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).