6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H25N7S — CID 20960927

About 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 20960927) has the molecular formula C21H25N7S and a molecular weight of 407.55 g/mol. Its IUPAC name is 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 20960927
• Molecular Formula: C21H25N7S
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.19
• IUPAC Name: 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1ccsc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1
• InChI: InChI=1S/C21H25N7S/c1-16-4-12-29-19(16)15-26-7-3-18-17(14-26)13-24-21(25-18)28-10-8-27(9-11-28)20-22-5-2-6-23-20/h2,4-6,12-13H,3,7-11,14-15H2,1H3
• InChIKey: HMEDBWAKOJNLGO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 61.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 20960927) is 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccsc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1.

What is the InChIKey of 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is HMEDBWAKOJNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S/c1-16-4-12-29-19(16)15-26-7-3-18-17(14-26)13-24-21(25-18)28-10-8-27(9-11-28)20-22-5-2-6-23-20/h2,4-6,12-13H,3,7-11,14-15H2,1H3.

What are the key properties of 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 407.55 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methylthiophen-2-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 20960927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).