2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one

C13H18F3N3O — CID 137009792

IUPAC2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCC(C(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18F3N3O/c1-8(2)12-17-10(7-11(20)18-12)19-5-3-9(4-6-19)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20)
InChIKeyNBYNMGHYAUVYCD-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.67
Rot. Bonds2

About 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one

2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137009792) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID137009792
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCC(C(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18F3N3O/c1-8(2)12-17-10(7-11(20)18-12)19-5-3-9(4-6-19)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20)
InChIKeyNBYNMGHYAUVYCD-UHFFFAOYSA-N
XLogP2.67
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 137009792) is 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is CC(C)c1nc(N2CCC(C(F)(F)F)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NBYNMGHYAUVYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8(2)12-17-10(7-11(20)18-12)19-5-3-9(4-6-19)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20).
What are the key properties of 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 289.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137009792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).