(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine

C26H27Cl2N5S — CID 71602650

About (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine (PubChem CID 71602650) has the molecular formula C26H27Cl2N5S and a molecular weight of 512.51 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine
• PubChem CID: 71602650
• Molecular Formula: C26H27Cl2N5S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 511.14
• IUPAC Name: (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine
• SMILES: Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2cccs2)c2ccccc2)c1Cl
• InChI: InChI=1S/C26H27Cl2N5S/c1-18-24(28)26(33-25(32-18)22-13-12-20(27)16-30-22)31-17-23(19-8-3-2-4-9-19)29-14-6-5-10-21-11-7-15-34-21/h2-4,7-9,11-13,15-16,23,29H,5-6,10,14,17H2,1H3,(H,31,32,33)/t23-/m0/s1
• InChIKey: RQIDBYJDMXKKMQ-QHCPKHFHSA-N
• XLogP: 6.98
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
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 (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine?

The IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine (CID 71602650) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine.

What is the SMILES notation for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine?

The canonical SMILES for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2cccs2)c2ccccc2)c1Cl.

What is the InChIKey of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine?

The InChIKey is RQIDBYJDMXKKMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27Cl2N5S/c1-18-24(28)26(33-25(32-18)22-13-12-20(27)16-30-22)31-17-23(19-8-3-2-4-9-19)29-14-6-5-10-21-11-7-15-34-21/h2-4,7-9,11-13,15-16,23,29H,5-6,10,14,17H2,1H3,(H,31,32,33)/t23-/m0/s1.

What are the key properties of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine?

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine has a molecular weight of 512.51 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 71602650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).