6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C9H10ClF3N2O — CID 114581717

IUPAC6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-6-14-7(10)5-8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyCWNJFXZFQORKLZ-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.55
Rot. Bonds3

About 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 114581717) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID114581717
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-6-14-7(10)5-8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyCWNJFXZFQORKLZ-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-((2,2-difluoro-1-methylcyclopropyl)methyl)-3,4-dihydropyrimidin-4-one
CID 165871494
6-Chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129197984
6-Chloro-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705726
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-cyclopropyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604553
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114581628
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 114581758
6-Chloro-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 114581781
6-Chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114581808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 114581717) is 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCCC(F)(F)F.
What is the InChIKey of 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is CWNJFXZFQORKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-6-14-7(10)5-8(16)15(6)4-2-3-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 254.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 114581717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).