2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C28H34ClN5O4S — CID 4602490

About 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4602490) has the molecular formula C28H34ClN5O4S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 4602490
• Molecular Formula: C28H34ClN5O4S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(N2CCN(C(=O)CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)CC2)cc1
• InChI: InChI=1S/C28H34ClN5O4S/c1-32(12-11-20-5-10-23(37-3)24(17-20)38-4)26-18-25(29)30-28(31-26)39-19-27(35)34-15-13-33(14-16-34)21-6-8-22(36-2)9-7-21/h5-10,17-18H,11-16,19H2,1-4H3
• InChIKey: QHFRMGPCGIRZNZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 80.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 4602490) is 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)CC2)cc1.

What is the InChIKey of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is QHFRMGPCGIRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O4S/c1-32(12-11-20-5-10-23(37-3)24(17-20)38-4)26-18-25(29)30-28(31-26)39-19-27(35)34-15-13-33(14-16-34)21-6-8-22(36-2)9-7-21/h5-10,17-18H,11-16,19H2,1-4H3.

What are the key properties of 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 572.13 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4602490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).