6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H15F4N3O2 — CID 135919724

IUPAC6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)ccc1F
InChIInChI=1S/C16H15F4N3O2/c1-25-13-6-9(2-3-11(13)17)7-23-5-4-12-10(8-23)14(24)22-15(21-12)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyCOYMJZCGLCRYCJ-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.49
Rot. Bonds3

About 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919724) has the molecular formula C16H15F4N3O2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919724
Molecular FormulaC16H15F4N3O2
Molecular Weight357.31 g/mol
Exact Mass357.11
IUPAC Name6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)ccc1F
InChIInChI=1S/C16H15F4N3O2/c1-25-13-6-9(2-3-11(13)17)7-23-5-4-12-10(8-23)14(24)22-15(21-12)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyCOYMJZCGLCRYCJ-UHFFFAOYSA-N
XLogP2.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919724) is 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is COYMJZCGLCRYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O2/c1-25-13-6-9(2-3-11(13)17)7-23-5-4-12-10(8-23)14(24)22-15(21-12)16(18,19)20/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24).
What are the key properties of 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).