(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine

C28H28Cl3N5 — CID 71602646

About (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine (PubChem CID 71602646) has the molecular formula C28H28Cl3N5 and a molecular weight of 540.93 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine.

Molecular Properties

• Compound Name: (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine
• PubChem CID: 71602646
• Molecular Formula: C28H28Cl3N5
• Molecular Weight: 540.93 g/mol
• Exact Mass: 539.14
• IUPAC Name: (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine
• SMILES: Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(Cl)cc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C28H28Cl3N5/c1-19-26(31)28(36-27(35-19)24-15-14-23(30)17-33-24)34-18-25(21-8-3-2-4-9-21)32-16-6-5-7-20-10-12-22(29)13-11-20/h2-4,8-15,17,25,32H,5-7,16,18H2,1H3,(H,34,35,36)/t25-/m0/s1
• InChIKey: BXCHXSORJPOPIY-VWLOTQADSA-N
• XLogP: 7.57
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine?

The IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine (CID 71602646) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine.

What is the SMILES notation for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine?

The canonical SMILES for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(Cl)cc2)c2ccccc2)c1Cl.

What is the InChIKey of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine?

The InChIKey is BXCHXSORJPOPIY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28Cl3N5/c1-19-26(31)28(36-27(35-19)24-15-14-23(30)17-33-24)34-18-25(21-8-3-2-4-9-21)32-16-6-5-7-20-10-12-22(29)13-11-20/h2-4,8-15,17,25,32H,5-7,16,18H2,1H3,(H,34,35,36)/t25-/m0/s1.

What are the key properties of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine?

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine has a molecular weight of 540.93 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-[4-(4-chlorophenyl)butyl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 71602646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).