2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C10H11F3N2O2 — CID 155714077

IUPAC2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(=O)CCc1c(C(F)(F)F)nc(C)[nH]c1=O
InChIInChI=1S/C10H11F3N2O2/c1-5(16)3-4-7-8(10(11,12)13)14-6(2)15-9(7)17/h3-4H2,1-2H3,(H,14,15,17)
InChIKeySGLXLDLWDNNPSY-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.62
Rot. Bonds3

About 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 155714077) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID155714077
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(=O)CCc1c(C(F)(F)F)nc(C)[nH]c1=O
InChIInChI=1S/C10H11F3N2O2/c1-5(16)3-4-7-8(10(11,12)13)14-6(2)15-9(7)17/h3-4H2,1-2H3,(H,14,15,17)
InChIKeySGLXLDLWDNNPSY-UHFFFAOYSA-N
XLogP1.62
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Butyl-2,4-dimethyl-1,6-dihydropyrimidin-6-one
CID 137313605
4-Hydroxy-6-ethyl-5-propyl-2-(trifluoromethyl)pyrimidine
CID 135588820
6-Methyl-5-propyl-2-trifluoromethyl-4H-pyrimidin-4-one
CID 136088685
5-butyl-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136160135
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136288762
3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride
CID 155243090
2-(2,2,2-Trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975224
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136055377
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136055379
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethoxy)propanamide
CID 136282975
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136288761
2-(3,3,3-Trifluoropropyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136288771

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 155714077) is 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(=O)CCc1c(C(F)(F)F)nc(C)[nH]c1=O.
What is the InChIKey of 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SGLXLDLWDNNPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-5(16)3-4-7-8(10(11,12)13)14-6(2)15-9(7)17/h3-4H2,1-2H3,(H,14,15,17).
What are the key properties of 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 248.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155714077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).