5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

C7H7ClF3N3O — CID 137009209

IUPAC5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H7ClF3N3O/c1-14(2-7(9,10)11)5-4(8)6(15)13-3-12-5/h3H,2H2,1H3,(H,12,13,15)
InChIKeyFCRYWJCQWVIACG-UHFFFAOYSA-N
MW241.60 g/mol
LogP1.42
Rot. Bonds2

About 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 137009209) has the molecular formula C7H7ClF3N3O and a molecular weight of 241.60 g/mol. Its IUPAC name is 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID137009209
Molecular FormulaC7H7ClF3N3O
Molecular Weight241.60 g/mol
Exact Mass241.02
IUPAC Name5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H7ClF3N3O/c1-14(2-7(9,10)11)5-4(8)6(15)13-3-12-5/h3H,2H2,1H3,(H,12,13,15)
InChIKeyFCRYWJCQWVIACG-UHFFFAOYSA-N
XLogP1.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 137009209) is 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is CN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is FCRYWJCQWVIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O/c1-14(2-7(9,10)11)5-4(8)6(15)13-3-12-5/h3H,2H2,1H3,(H,12,13,15).
What are the key properties of 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 241.60 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137009209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).