7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine

C25H25ClN4O2 — CID 158372709

About 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine (PubChem CID 158372709) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine
• PubChem CID: 158372709
• Molecular Formula: C25H25ClN4O2
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.17
• IUPAC Name: 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine
• SMILES: COc1cc(Cc2ccnc(CCCNc3ccnc4cc(Cl)ccc34)n2)cc(OC)c1
• InChI: InChI=1S/C25H25ClN4O2/c1-31-20-13-17(14-21(16-20)32-2)12-19-7-10-29-25(30-19)4-3-9-27-23-8-11-28-24-15-18(26)5-6-22(23)24/h5-8,10-11,13-16H,3-4,9,12H2,1-2H3,(H,27,28)
• InChIKey: GUUSGOOLNLEYNH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	5.33
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 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine?

The IUPAC name of 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine (CID 158372709) is 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine.

What is the SMILES notation for 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine?

The canonical SMILES for 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine is COc1cc(Cc2ccnc(CCCNc3ccnc4cc(Cl)ccc34)n2)cc(OC)c1.

What is the InChIKey of 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine?

The InChIKey is GUUSGOOLNLEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-31-20-13-17(14-21(16-20)32-2)12-19-7-10-29-25(30-19)4-3-9-27-23-8-11-28-24-15-18(26)5-6-22(23)24/h5-8,10-11,13-16H,3-4,9,12H2,1-2H3,(H,27,28).

What are the key properties of 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine?

7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine has a molecular weight of 448.95 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 158372709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).