2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C19H24N2OS — CID 135156118

IUPAC2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCSc1c(-c2ccc(C(C)(C)C)cc2)nc2n(c1=O)CCCC2
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)16-17(23-4)18(22)21-12-6-5-7-15(21)20-16/h8-11H,5-7,12H2,1-4H3
InChIKeyBENXCKAJXPSMEY-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.27
Rot. Bonds2

About 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 135156118) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID135156118
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCSc1c(-c2ccc(C(C)(C)C)cc2)nc2n(c1=O)CCCC2
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)16-17(23-4)18(22)21-12-6-5-7-15(21)20-16/h8-11H,5-7,12H2,1-4H3
InChIKeyBENXCKAJXPSMEY-UHFFFAOYSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 135156118) is 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is CSc1c(-c2ccc(C(C)(C)C)cc2)nc2n(c1=O)CCCC2.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BENXCKAJXPSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)16-17(23-4)18(22)21-12-6-5-7-15(21)20-16/h8-11H,5-7,12H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 328.48 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135156118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).