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

C9H11ClF3N3O — CID 136971137

IUPAC5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-5(2)16(3-9(11,12)13)7-6(10)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17)
InChIKeyBFGMZAZAQGSKEK-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.20
Rot. Bonds3

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

5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971137) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971137
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-5(2)16(3-9(11,12)13)7-6(10)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17)
InChIKeyBFGMZAZAQGSKEK-UHFFFAOYSA-N
XLogP2.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136971137) is 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is CC(C)N(CC(F)(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BFGMZAZAQGSKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-5(2)16(3-9(11,12)13)7-6(10)8(17)15-4-14-7/h4-5H,3H2,1-2H3,(H,14,15,17).
What are the key properties of 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 269.65 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).