benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine

C27H28Cl3N5S — CID 144818028

About benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine

benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine (PubChem CID 144818028) has the molecular formula C27H28Cl3N5S and a molecular weight of 560.98 g/mol. Its IUPAC name is benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine.

Molecular Properties

• Compound Name: benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine
• PubChem CID: 144818028
• Molecular Formula: C27H28Cl3N5S
• Molecular Weight: 560.98 g/mol
• Exact Mass: 559.11
• IUPAC Name: benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine
• SMILES: CNCCSc1ccnc(Cl)n1.Clc1cc(C2CCC2c2ccccc2)nc(Cl)n1.c1ccccc1
• InChI: InChI=1S/C14H12Cl2N2.C7H10ClN3S.C6H6/c15-13-8-12(17-14(16)18-13)11-7-6-10(11)9-4-2-1-3-5-9;1-9-4-5-12-6-2-3-10-7(8)11-6;1-2-4-6-5-3-1/h1-5,8,10-11H,6-7H2;2-3,9H,4-5H2,1H3;1-6H
• InChIKey: FQEGIXBUJIQUMX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.98
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?

The IUPAC name of benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine (CID 144818028) is benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine.

What is the SMILES notation for benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?

The canonical SMILES for benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine is CNCCSc1ccnc(Cl)n1.Clc1cc(C2CCC2c2ccccc2)nc(Cl)n1.c1ccccc1.

What is the InChIKey of benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?

The InChIKey is FQEGIXBUJIQUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2.C7H10ClN3S.C6H6/c15-13-8-12(17-14(16)18-13)11-7-6-10(11)9-4-2-1-3-5-9;1-9-4-5-12-6-2-3-10-7(8)11-6;1-2-4-6-5-3-1/h1-5,8,10-11H,6-7H2;2-3,9H,4-5H2,1H3;1-6H.

What are the key properties of benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine?

benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine has a molecular weight of 560.98 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-(2-chloropyrimidin-4-yl)sulfanyl-N-methylethanamine;2,4-dichloro-6-(2-phenylcyclobutyl)pyrimidine is sourced from PubChem (CID 144818028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).