6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one

C10H13F2N3O — CID 126857697

IUPAC6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCCN1
InChIInChI=1S/C10H13F2N3O/c11-10(12)8-4-9(16)15(6-14-8)5-7-2-1-3-13-7/h4,6-7,10,13H,1-3,5H2
InChIKeyCZRIAOWUEPPKIY-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.93
Rot. Bonds3

About 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one

6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one (PubChem CID 126857697) has the molecular formula C10H13F2N3O and a molecular weight of 229.23 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
PubChem CID126857697
Molecular FormulaC10H13F2N3O
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCCN1
InChIInChI=1S/C10H13F2N3O/c11-10(12)8-4-9(16)15(6-14-8)5-7-2-1-3-13-7/h4,6-7,10,13H,1-3,5H2
InChIKeyCZRIAOWUEPPKIY-UHFFFAOYSA-N
XLogP0.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one (CID 126857697) is 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCCN1.
What is the InChIKey of 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one?
The InChIKey is CZRIAOWUEPPKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O/c11-10(12)8-4-9(16)15(6-14-8)5-7-2-1-3-13-7/h4,6-7,10,13H,1-3,5H2.
What are the key properties of 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one?
6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one has a molecular weight of 229.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 126857697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).