2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one

C7H4F6N2O — CID 135402244

IUPAC2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H4F6N2O/c1-2-14-4(7(11,12)13)3(5(16)15-2)6(8,9)10/h1H3,(H,14,15,16)
InChIKeyPNKRATFJONVCBB-UHFFFAOYSA-N
MW246.11 g/mol
LogP2.12
Rot. Bonds

About 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one

2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135402244) has the molecular formula C7H4F6N2O and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135402244
Molecular FormulaC7H4F6N2O
Molecular Weight246.11 g/mol
Exact Mass246.02
IUPAC Name2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H4F6N2O/c1-2-14-4(7(11,12)13)3(5(16)15-2)6(8,9)10/h1H3,(H,14,15,16)
InChIKeyPNKRATFJONVCBB-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxy-2-methyl-6-(trifluoromethyl)pyrimidine
CID 135416727
5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4(1H)-one
CID 135419009
5-Fluoro-2,6-dimethylpyrimidin-4(1h)-one
CID 135416969
4-Hydroxy-2-methyl-6-pentafluoroethyl-5-trifluoromethylpyrimidine
CID 135485181
2,5,6-Trimethylpyrimidin-4-ol
CID 135591004
5-Fluoro-2-methyl-6-(trifluoromethyl)pyrimidin-4(1h)-one
CID 135438213
5-Fluoro-2-methyl-6-(pentafluoroethyl)pyrimidin-4(1h)-one
CID 135465281
4(3H)-Pyrimidinone, 2-(difluoromethyl)-6-hydroxy-5-methyl
CID 89394954
2,5-Dimethyl-6-trifluoromethyl-pyrimidin-4-OL
CID 135588819
2-Ethyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 135678130
2,4-dimethyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135852938
5-fluoro-4-(fluoromethyl)-2-methyl-1H-pyrimidin-6-one
CID 136170861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one (CID 135402244) is 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)c(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is PNKRATFJONVCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O/c1-2-14-4(7(11,12)13)3(5(16)15-2)6(8,9)10/h1H3,(H,14,15,16).
What are the key properties of 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 246.11 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-bis(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).