6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H17F2N3O — CID 137046954

IUPAC6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(F)c2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H17F2N3O/c21-15-8-14(9-16(22)10-15)19-23-18-6-7-25(12-17(18)20(26)24-19)11-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11-12H2,(H,23,24,26)
InChIKeyYYEZPIHYVSUOAZ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.27
Rot. Bonds3

About 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137046954) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137046954
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(F)c2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H17F2N3O/c21-15-8-14(9-16(22)10-15)19-23-18-6-7-25(12-17(18)20(26)24-19)11-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11-12H2,(H,23,24,26)
InChIKeyYYEZPIHYVSUOAZ-UHFFFAOYSA-N
XLogP3.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137046954) is 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(F)cc(F)c2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YYEZPIHYVSUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O/c21-15-8-14(9-16(22)10-15)19-23-18-6-7-25(12-17(18)20(26)24-19)11-13-4-2-1-3-5-13/h1-5,8-10H,6-7,11-12H2,(H,23,24,26).
What are the key properties of 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 353.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(3,5-difluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137046954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).