2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C25H23N5O4S — CID 135340283

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135340283) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 135340283
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1cccc(OC)c1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H23N5O4S/c1-15-8-11-21-26-17(12-22(31)29(21)13-15)14-35-25-28-27-24(20-10-9-16(2)34-20)30(25)23-18(32-3)6-5-7-19(23)33-4/h5-13H,14H2,1-4H3
• InChIKey: OXUPDJVSAJQVHN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 96.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 135340283) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1cccc(OC)c1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)o1.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is OXUPDJVSAJQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-15-8-11-21-26-17(12-22(31)29(21)13-15)14-35-25-28-27-24(20-10-9-16(2)34-20)30(25)23-18(32-3)6-5-7-19(23)33-4/h5-13H,14H2,1-4H3.

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 489.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135340283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).