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

C17H17N3O — CID 135917747

IUPAC6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1ccccc1CN1CCc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C17H17N3O/c1-3-13-6-4-5-7-14(13)10-20-9-8-16-15(11-20)17(21)19-12(2)18-16/h1,4-7H,8-11H2,2H3,(H,18,19,21)
InChIKeyXCVYMDDTSITKGW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.62
Rot. Bonds2

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

6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917747) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917747
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC#Cc1ccccc1CN1CCc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C17H17N3O/c1-3-13-6-4-5-7-14(13)10-20-9-8-16-15(11-20)17(21)19-12(2)18-16/h1,4-7H,8-11H2,2H3,(H,18,19,21)
InChIKeyXCVYMDDTSITKGW-UHFFFAOYSA-N
XLogP1.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.62
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

6-[(2-ethynylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917765
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919184
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
2-methyl-6-(quinolin-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861911
6-(1H-indol-2-ylmethyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944379
2-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947512
6-[(2-methyl-3-pyridinyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947816
6-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918007
6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943539
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864862

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917747) is 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C#Cc1ccccc1CN1CCc2nc(C)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XCVYMDDTSITKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-13-6-4-5-7-14(13)10-20-9-8-16-15(11-20)17(21)19-12(2)18-16/h1,4-7H,8-11H2,2H3,(H,18,19,21).
What are the key properties of 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 279.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).