1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H27N3O3S — CID 22509115

IUPAC1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C25H27N3O3S/c1-26-19-28(17-21-10-12-22(13-11-21)32(2,30)31)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3
InChIKeyNJNZBTKZCSEZKP-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.33
Rot. Bonds4

About 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509115) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509115
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C25H27N3O3S/c1-26-19-28(17-21-10-12-22(13-11-21)32(2,30)31)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3
InChIKeyNJNZBTKZCSEZKP-UHFFFAOYSA-N
XLogP2.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509115) is 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CN(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NJNZBTKZCSEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-26-19-28(17-21-10-12-22(13-11-21)32(2,30)31)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).