1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea

C29H29N9O — CID 162468395

About 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea

1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 162468395) has the molecular formula C29H29N9O and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 162468395
• Molecular Formula: C29H29N9O
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.25
• IUPAC Name: 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
• SMILES: CCCN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(C)nc2)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C29H29N9O/c1-3-15-38(19-21-9-5-4-6-10-21)27-17-23(32-29(39)31-22-14-13-20(2)30-18-22)16-26(33-27)24-11-7-8-12-25(24)28-34-36-37-35-28/h4-14,16-18H,3,15,19H2,1-2H3,(H2,31,32,33,39)(H,34,35,36,37)
• InChIKey: HXJUGKTWAYGLKK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea (CID 162468395) is 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea is CCCN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(C)nc2)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is HXJUGKTWAYGLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-3-15-38(19-21-9-5-4-6-10-21)27-17-23(32-29(39)31-22-14-13-20(2)30-18-22)16-26(33-27)24-11-7-8-12-25(24)28-34-36-37-35-28/h4-14,16-18H,3,15,19H2,1-2H3,(H2,31,32,33,39)(H,34,35,36,37).

What are the key properties of 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea?

1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 519.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 162468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).