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

C8H9F3N2O — CID 135753392

IUPAC2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2O/c1-4(2)7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyNRJYLPDWTBQWLC-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.91
Rot. Bonds1

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

2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135753392) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135753392
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2O/c1-4(2)7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyNRJYLPDWTBQWLC-UHFFFAOYSA-N
XLogP1.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135753392) is 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NRJYLPDWTBQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4(2)7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 206.17 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135753392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).