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

C28H23N3O — CID 137091055

IUPAC6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C#Cc3ccccc3)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C28H23N3O/c32-28-25-20-31(19-23-9-5-2-6-10-23)18-17-26(25)29-27(30-28)24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21/h1-10,13-16H,17-20H2,(H,29,30,32)
InChIKeyIPGSLFQVXWWGRW-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.39
Rot. Bonds3

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

6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137091055) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137091055
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C#Cc3ccccc3)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C28H23N3O/c32-28-25-20-31(19-23-9-5-2-6-10-23)18-17-26(25)29-27(30-28)24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21/h1-10,13-16H,17-20H2,(H,29,30,32)
InChIKeyIPGSLFQVXWWGRW-UHFFFAOYSA-N
XLogP4.39
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135578165
6-Benzyl-2-phenyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135466479
6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135424128
2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992250
2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137091050
6-Benzyl-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091051
6-Benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091052
6-Benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-Benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091054
4-(4-Oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzamide
CID 155539033
6-methyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
CID 135472274

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137091055) is 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C#Cc3ccccc3)cc2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IPGSLFQVXWWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O/c32-28-25-20-31(19-23-9-5-2-6-10-23)18-17-26(25)29-27(30-28)24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21/h1-10,13-16H,17-20H2,(H,29,30,32).
What are the key properties of 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137091055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).