4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

C26H24ClN5OS — CID 3519807

About 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 3519807) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 3519807
• Molecular Formula: C26H24ClN5OS
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)n1
• InChI: InChI=1S/C26H24ClN5OS/c1-32(17-19-7-3-2-4-8-19)24-15-23(27)30-26(31-24)34-18-20-10-12-21(13-11-20)25(33)29-16-22-9-5-6-14-28-22/h2-15H,16-18H2,1H3,(H,29,33)
• InChIKey: HFWWHIKRUNYXRZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 3519807) is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is CN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)n1.

What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HFWWHIKRUNYXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-32(17-19-7-3-2-4-8-19)24-15-23(27)30-26(31-24)34-18-20-10-12-21(13-11-20)25(33)29-16-22-9-5-6-14-28-22/h2-15H,16-18H2,1H3,(H,29,33).

What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?

4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 490.03 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 3519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).