1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

C27H31N5O2 — CID 135516976

About 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (PubChem CID 135516976) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
• PubChem CID: 135516976
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
• SMILES: CC(c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C27H31N5O2/c1-19(25-29-24-15-7-6-14-22(24)26(33)31-25)32(18-9-3-2-8-17-28)27(34)30-23-16-10-12-20-11-4-5-13-21(20)23/h4-7,10-16,19H,2-3,8-9,17-18,28H2,1H3,(H,30,34)(H,29,31,33)
• InChIKey: PNJLYRKDXFMPPJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?

The IUPAC name of 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (CID 135516976) is 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.

What is the SMILES notation for 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?

The canonical SMILES for 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is CC(c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?

The InChIKey is PNJLYRKDXFMPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19(25-29-24-15-7-6-14-22(24)26(33)31-25)32(18-9-3-2-8-17-28)27(34)30-23-16-10-12-20-11-4-5-13-21(20)23/h4-7,10-16,19H,2-3,8-9,17-18,28H2,1H3,(H,30,34)(H,29,31,33).

What are the key properties of 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?

1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea has a molecular weight of 457.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 135516976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).