2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C15H10F3N3O2 — CID 136959973

IUPAC2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(O[C@@H](c2ccccc2)C(F)(F)F)nc2cnccc12
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12(9-4-2-1-3-5-9)23-14-20-11-8-19-7-6-10(11)13(22)21-14/h1-8,12H,(H,20,21,22)/t12-/m0/s1
InChIKeyMMFUZPMIZNZYSL-LBPRGKRZSA-N
MW321.26 g/mol
LogP3.00
Rot. Bonds3

About 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136959973) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136959973
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(O[C@@H](c2ccccc2)C(F)(F)F)nc2cnccc12
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12(9-4-2-1-3-5-9)23-14-20-11-8-19-7-6-10(11)13(22)21-14/h1-8,12H,(H,20,21,22)/t12-/m0/s1
InChIKeyMMFUZPMIZNZYSL-LBPRGKRZSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-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-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136959973) is 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(O[C@@H](c2ccccc2)C(F)(F)F)nc2cnccc12.
What is the InChIKey of 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MMFUZPMIZNZYSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)12(9-4-2-1-3-5-9)23-14-20-11-8-19-7-6-10(11)13(22)21-14/h1-8,12H,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 321.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,2-trifluoro-1-phenylethoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136959973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).