2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H13F3N4O2 — CID 160851596

IUPAC2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C)n1.Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2O.C6H8N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3;1-4-3-6(9)8-5(2)7-4/h2H,1H3,(H,10,11,12);3H,1-2H3,(H,7,8,9)
InChIKeySJIFRHYBGMJZNX-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.48
Rot. Bonds

About 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 160851596) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID160851596
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C)n1.Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2O.C6H8N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3;1-4-3-6(9)8-5(2)7-4/h2H,1H3,(H,10,11,12);3H,1-2H3,(H,7,8,9)
InChIKeySJIFRHYBGMJZNX-UHFFFAOYSA-N
XLogP1.48
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-1H-pyrimidin-4-one
CID 135408640
4-Hydroxy-2-methyl-6-(trifluoromethyl)pyrimidine
CID 135416727
6-Methyl-2-trifluoromethylpyrimidin-4-ol
CID 135408616
6-(Fluoromethyl)-2-methylpyrimidin-4(1h)-one
CID 135481232
2-Ethyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 135678130
2-propyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135678189
2-Tert-butyl-4-hydroxy-6-difluoromethyl-pyrimidine
CID 135685695
2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135703842
2-Isopropyl-6-trifluoromethylpyrimidin-4-ol
CID 135753392
2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135828001
6-(difluoromethyl)-2-propylpyrimidin-4(3H)-one
CID 136146906
2-(Fluoromethyl)-6-methylpyrimidin-4-ol
CID 136247340

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 160851596) is 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C)n1.Cc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SJIFRHYBGMJZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O.C6H8N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3;1-4-3-6(9)8-5(2)7-4/h2H,1H3,(H,10,11,12);3H,1-2H3,(H,7,8,9).
What are the key properties of 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 302.26 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 160851596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).