2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one

C19H16F3N3O — CID 137107220

IUPAC2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cncc(C(C)c3ccc(C(F)(F)F)cc3)c2)cc(=O)[nH]1
InChIInChI=1S/C19H16F3N3O/c1-11(13-3-5-16(6-4-13)19(20,21)22)14-7-15(10-23-9-14)17-8-18(26)25-12(2)24-17/h3-11H,1-2H3,(H,24,25,26)
InChIKeyVQBRDLUAHPZBEL-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.31
Rot. Bonds3

About 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one

2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137107220) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID137107220
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cncc(C(C)c3ccc(C(F)(F)F)cc3)c2)cc(=O)[nH]1
InChIInChI=1S/C19H16F3N3O/c1-11(13-3-5-16(6-4-13)19(20,21)22)14-7-15(10-23-9-14)17-8-18(26)25-12(2)24-17/h3-11H,1-2H3,(H,24,25,26)
InChIKeyVQBRDLUAHPZBEL-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one (CID 137107220) is 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one is Cc1nc(-c2cncc(C(C)c3ccc(C(F)(F)F)cc3)c2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is VQBRDLUAHPZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-11(13-3-5-16(6-4-13)19(20,21)22)14-7-15(10-23-9-14)17-8-18(26)25-12(2)24-17/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one?
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 359.35 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137107220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).