[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H32ClN5O2S — CID 42660424

About [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42660424) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 42660424
• Molecular Formula: C31H32ClN5O2S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.20
• IUPAC Name: [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)c2)CC1
• InChI: InChI=1S/C31H32ClN5O2S/c1-35(21-23-9-4-3-5-10-23)29-20-28(32)33-31(34-29)40-22-24-11-8-12-25(19-24)30(38)37-17-15-36(16-18-37)26-13-6-7-14-27(26)39-2/h3-14,19-20H,15-18,21-22H2,1-2H3
• InChIKey: JZYNNEMXDPJNNY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42660424) is [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)c2)CC1.

What is the InChIKey of [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is JZYNNEMXDPJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2S/c1-35(21-23-9-4-3-5-10-23)29-20-28(32)33-31(34-29)40-22-24-11-8-12-25(19-24)30(38)37-17-15-36(16-18-37)26-13-6-7-14-27(26)39-2/h3-14,19-20H,15-18,21-22H2,1-2H3.

What are the key properties of [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 574.15 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42660424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).