4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one

C12H17F2N3O — CID 137160189

IUPAC4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CCCN(c2nc(C(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C12H17F2N3O/c1-2-8-4-3-5-17(7-8)12-15-9(11(13)14)6-10(18)16-12/h6,8,11H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyHLTUIYFEZLBCCN-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.33
Rot. Bonds3

About 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one

4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 137160189) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID137160189
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CCCN(c2nc(C(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C12H17F2N3O/c1-2-8-4-3-5-17(7-8)12-15-9(11(13)14)6-10(18)16-12/h6,8,11H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyHLTUIYFEZLBCCN-UHFFFAOYSA-N
XLogP2.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 137160189) is 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one is CCC1CCCN(c2nc(C(F)F)cc(=O)[nH]2)C1.
What is the InChIKey of 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is HLTUIYFEZLBCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-2-8-4-3-5-17(7-8)12-15-9(11(13)14)6-10(18)16-12/h6,8,11H,2-5,7H2,1H3,(H,15,16,18).
What are the key properties of 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one?
4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 257.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137160189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).