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

C22H19N5OS — CID 135945306

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

2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945306) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135945306
• Molecular Formula: C22H19N5OS
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.13
• IUPAC Name: 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc(-c3cccs3)nc1)CC2
• InChI: InChI=1S/C22H19N5OS/c28-22-17-14-27(13-15-3-4-19(24-12-15)20-2-1-11-29-20)10-7-18(17)25-21(26-22)16-5-8-23-9-6-16/h1-6,8-9,11-12H,7,10,13-14H2,(H,25,26,28)
• InChIKey: KZJLCQBKRICLHC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945306) is 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc(-c3cccs3)nc1)CC2.

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

The InChIKey is KZJLCQBKRICLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c28-22-17-14-27(13-15-3-4-19(24-12-15)20-2-1-11-29-20)10-7-18(17)25-21(26-22)16-5-8-23-9-6-16/h1-6,8-9,11-12H,7,10,13-14H2,(H,25,26,28).

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

2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 401.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-yl-6-[(6-thiophen-2-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).