1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

C25H29N3O2S — CID 22509128

IUPAC1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2ccc(S(C)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C25H29N3O2S/c1-26-20-28(17-22-10-12-24(13-11-22)31(2,29)30)19-23-18-27(16-14-25(23)26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,14-20H2,1-2H3
InChIKeyGAQJXYYNMGTGRA-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.81
Rot. Bonds4

About 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (PubChem CID 22509128) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
PubChem CID22509128
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2ccc(S(C)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C25H29N3O2S/c1-26-20-28(17-22-10-12-24(13-11-22)31(2,29)30)19-23-18-27(16-14-25(23)26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,14-20H2,1-2H3
InChIKeyGAQJXYYNMGTGRA-UHFFFAOYSA-N
XLogP2.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.81
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)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (CID 22509128) is 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is CN1CN(Cc2ccc(S(C)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The InChIKey is GAQJXYYNMGTGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-26-20-28(17-22-10-12-24(13-11-22)31(2,29)30)19-23-18-27(16-14-25(23)26)15-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-13H,14-20H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine has a molecular weight of 435.59 g/mol, XLogP of 2.81, 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)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 22509128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).