6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H17N5OS — CID 135861569

About 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861569) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861569
• Molecular Formula: C16H17N5OS
• Molecular Weight: 327.41 g/mol
• Exact Mass: 327.12
• IUPAC Name: 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cn1cncc1CN1CCc2nc(-c3cccs3)[nH]c(=O)c2C1
• InChI: InChI=1S/C16H17N5OS/c1-20-10-17-7-11(20)8-21-5-4-13-12(9-21)16(22)19-15(18-13)14-3-2-6-23-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,22)
• InChIKey: ICOPQJLHBFMBBL-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.41
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861569) is 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cncc1CN1CCc2nc(-c3cccs3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ICOPQJLHBFMBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-20-10-17-7-11(20)8-21-5-4-13-12(9-21)16(22)19-15(18-13)14-3-2-6-23-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,22).

What are the key properties of 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).