2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one

C16H16F3N3O — CID 167089740

IUPAC2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCC[C@@H](C)c1[nH]c2nc3ccccc3n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-3-9(2)13-10(8-16(17,18)19)14(23)22-12-7-5-4-6-11(12)20-15(22)21-13/h4-7,9H,3,8H2,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyKYGWUYGUVNGYAA-SECBINFHSA-N
MW323.32 g/mol
LogP3.79
Rot. Bonds3

About 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one

2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 167089740) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one
PubChem CID167089740
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCC[C@@H](C)c1[nH]c2nc3ccccc3n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-3-9(2)13-10(8-16(17,18)19)14(23)22-12-7-5-4-6-11(12)20-15(22)21-13/h4-7,9H,3,8H2,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyKYGWUYGUVNGYAA-SECBINFHSA-N
XLogP3.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-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 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one (CID 167089740) is 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one is CC[C@@H](C)c1[nH]c2nc3ccccc3n2c(=O)c1CC(F)(F)F.
What is the InChIKey of 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is KYGWUYGUVNGYAA-SECBINFHSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-3-9(2)13-10(8-16(17,18)19)14(23)22-12-7-5-4-6-11(12)20-15(22)21-13/h4-7,9H,3,8H2,1-2H3,(H,20,21)/t9-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one?
2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 323.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]-3-(2,2,2-trifluoroethyl)-1H-pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 167089740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).