2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C11H13ClF3N3O2 — CID 114585012

IUPAC2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)c1nc(Cl)cc(=O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c1-6(2)10-17-7(12)3-9(20)18(10)4-8(19)16-5-11(13,14)15/h3,6H,4-5H2,1-2H3,(H,16,19)
InChIKeyXVVDKYQWPLCMIQ-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.70
Rot. Bonds4

About 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 114585012) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID114585012
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)c1nc(Cl)cc(=O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c1-6(2)10-17-7(12)3-9(20)18(10)4-8(19)16-5-11(13,14)15/h3,6H,4-5H2,1-2H3,(H,16,19)
InChIKeyXVVDKYQWPLCMIQ-UHFFFAOYSA-N
XLogP1.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604180
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604521
2-(4-chloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114582323
2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114584717
6-Chloro-2-propan-2-yl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114584825
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114584833
6-Chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584931
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136932127
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 113604166
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604185
N-butan-2-yl-2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 113604489

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 114585012) is 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)c1nc(Cl)cc(=O)n1CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XVVDKYQWPLCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-6(2)10-17-7(12)3-9(20)18(10)4-8(19)16-5-11(13,14)15/h3,6H,4-5H2,1-2H3,(H,16,19).
What are the key properties of 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 311.69 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 114585012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).