3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H24N4OS — CID 22509243

IUPAC3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(C#CCN2CCC3=C(C2)C(=O)N(Cc2ccccc2)CN3C)s1
InChIInChI=1S/C22H24N4OS/c1-17-13-23-21(28-17)9-6-11-25-12-10-20-19(15-25)22(27)26(16-24(20)2)14-18-7-4-3-5-8-18/h3-5,7-8,13H,10-12,14-16H2,1-2H3
InChIKeyDYGHXACLQJKYEF-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.69
Rot. Bonds3

About 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509243) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509243
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(C#CCN2CCC3=C(C2)C(=O)N(Cc2ccccc2)CN3C)s1
InChIInChI=1S/C22H24N4OS/c1-17-13-23-21(28-17)9-6-11-25-12-10-20-19(15-25)22(27)26(16-24(20)2)14-18-7-4-3-5-8-18/h3-5,7-8,13H,10-12,14-16H2,1-2H3
InChIKeyDYGHXACLQJKYEF-UHFFFAOYSA-N
XLogP2.69
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.69
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 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509243) is 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cnc(C#CCN2CCC3=C(C2)C(=O)N(Cc2ccccc2)CN3C)s1.
What is the InChIKey of 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DYGHXACLQJKYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-17-13-23-21(28-17)9-6-11-25-12-10-20-19(15-25)22(27)26(16-24(20)2)14-18-7-4-3-5-8-18/h3-5,7-8,13H,10-12,14-16H2,1-2H3.
What are the key properties of 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 392.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-[3-(5-methyl-1,3-thiazol-2-yl)prop-2-ynyl]-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).