2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C16H15F3N2O2 — CID 147522130

IUPAC2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2cccc(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H15F3N2O2/c1-9(11-4-3-5-12(7-11)16(17,18)19)6-14(22)13-8-15(23)21-10(2)20-13/h3-5,7-9H,6H2,1-2H3,(H,20,21,23)/t9-/m0/s1
InChIKeyFLJMDFSJPFNPLO-VIFPVBQESA-N
MW324.30 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 147522130) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID147522130
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@H](C)c2cccc(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C16H15F3N2O2/c1-9(11-4-3-5-12(7-11)16(17,18)19)6-14(22)13-8-15(23)21-10(2)20-13/h3-5,7-9H,6H2,1-2H3,(H,20,21,23)/t9-/m0/s1
InChIKeyFLJMDFSJPFNPLO-VIFPVBQESA-N
XLogP3.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 147522130) is 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is Cc1nc(C(=O)C[C@H](C)c2cccc(C(F)(F)F)c2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is FLJMDFSJPFNPLO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-9(11-4-3-5-12(7-11)16(17,18)19)6-14(22)13-8-15(23)21-10(2)20-13/h3-5,7-9H,6H2,1-2H3,(H,20,21,23)/t9-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 324.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).