2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C25H27N5OS — CID 46805944

About 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 46805944) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 46805944
• Molecular Formula: C25H27N5OS
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H27N5OS/c1-6-14-29-23(18-10-12-19(13-11-18)25(3,4)5)27-28-24(29)32-16-20-15-22(31)30-17(2)8-7-9-21(30)26-20/h6-13,15H,1,14,16H2,2-5H3
• InChIKey: DNYJNUYFVBUOSZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 65.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 46805944) is 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is C=CCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is DNYJNUYFVBUOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-6-14-29-23(18-10-12-19(13-11-18)25(3,4)5)27-28-24(29)32-16-20-15-22(31)30-17(2)8-7-9-21(30)26-20/h6-13,15H,1,14,16H2,2-5H3.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 445.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46805944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).