4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

C9H11F3N2O — CID 136802854

IUPAC4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyZLTYUDNDCSOVAK-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.99
Rot. Bonds2

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

4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136802854) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136802854
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15)
InChIKeyZLTYUDNDCSOVAK-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-6-(propan-2-yl)pyrimidin-4(1H)-one
CID 135702358
2-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135834162
4-methyl-5-prop-2-enyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135997657
6-Methyl-5-(2-propyl)-2-trifluoromethyl-4H-pyrimidin-4-one
CID 136043553
2-Methyl-6-pentafluoroethyl-4H-pyrimidin-4-one
CID 136043557
6-(1-fluoroethyl)-2-propylpyrimidin-4(3H)-one
CID 136146841
2-methyl-4-(3,3,4,4,4-pentafluorobutyl)-1H-pyrimidin-6-one
CID 138628387
ethane;4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 145701868
2-(1,1-difluoroethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 170351964
4-cyclopropyl-2-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 170352103
2-(1,1-difluoroethyl)-4-ethyl-1H-pyrimidin-6-one
CID 170577109
2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135665929

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136802854) is 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)Cc1cc(=O)[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ZLTYUDNDCSOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-5(2)3-6-4-7(15)14-8(13-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14,15).
What are the key properties of 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 220.19 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136802854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).