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

C31H35Cl2N5O — CID 71602648

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

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]ethane-1,2-diamine (PubChem CID 71602648) has the molecular formula C31H35Cl2N5O and a molecular weight of 564.56 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]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-(4-propoxyphenyl)butyl]ethane-1,2-diamine
• PubChem CID: 71602648
• Molecular Formula: C31H35Cl2N5O
• Molecular Weight: 564.56 g/mol
• Exact Mass: 563.22
• IUPAC Name: (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]ethane-1,2-diamine
• SMILES: CCCOc1ccc(CCCCN[C@@H](CNc2nc(-c3ccc(Cl)cn3)nc(C)c2Cl)c2ccccc2)cc1
• InChI: InChI=1S/C31H35Cl2N5O/c1-3-19-39-26-15-12-23(13-16-26)9-7-8-18-34-28(24-10-5-4-6-11-24)21-36-31-29(33)22(2)37-30(38-31)27-17-14-25(32)20-35-27/h4-6,10-17,20,28,34H,3,7-9,18-19,21H2,1-2H3,(H,36,37,38)/t28-/m0/s1
• InChIKey: XZJRLGOVFBBLFD-NDEPHWFRSA-N
• XLogP: 7.71
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	7.71
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-(4-propoxyphenyl)butyl]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-(4-propoxyphenyl)butyl]ethane-1,2-diamine (CID 71602648) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]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-(4-propoxyphenyl)butyl]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-(4-propoxyphenyl)butyl]ethane-1,2-diamine is CCCOc1ccc(CCCCN[C@@H](CNc2nc(-c3ccc(Cl)cn3)nc(C)c2Cl)c2ccccc2)cc1.

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

The InChIKey is XZJRLGOVFBBLFD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35Cl2N5O/c1-3-19-39-26-15-12-23(13-16-26)9-7-8-18-34-28(24-10-5-4-6-11-24)21-36-31-29(33)22(2)37-30(38-31)27-17-14-25(32)20-35-27/h4-6,10-17,20,28,34H,3,7-9,18-19,21H2,1-2H3,(H,36,37,38)/t28-/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-(4-propoxyphenyl)butyl]ethane-1,2-diamine?

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]ethane-1,2-diamine has a molecular weight of 564.56 g/mol, XLogP of 7.71, 14 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-(4-propoxyphenyl)butyl]ethane-1,2-diamine is sourced from PubChem (CID 71602648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).