1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea

C30H28Cl2N8O — CID 162468387

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

1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 162468387) has the molecular formula C30H28Cl2N8O and a molecular weight of 587.52 g/mol. Its IUPAC name is 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
• PubChem CID: 162468387
• Molecular Formula: C30H28Cl2N8O
• Molecular Weight: 587.52 g/mol
• Exact Mass: 586.18
• IUPAC Name: 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea
• SMILES: CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C30H28Cl2N8O/c1-19(2)17-40(18-20-8-4-3-5-9-20)28-16-22(33-30(41)35-26-13-12-21(31)14-25(26)32)15-27(34-28)23-10-6-7-11-24(23)29-36-38-39-37-29/h3-16,19H,17-18H2,1-2H3,(H2,33,34,35,41)(H,36,37,38,39)
• InChIKey: UIEFYFMCSAIDMI-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea (CID 162468387) is 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea is CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2-c2nn[nH]n2)n1.

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

The InChIKey is UIEFYFMCSAIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N8O/c1-19(2)17-40(18-20-8-4-3-5-9-20)28-16-22(33-30(41)35-26-13-12-21(31)14-25(26)32)15-27(34-28)23-10-6-7-11-24(23)29-36-38-39-37-29/h3-16,19H,17-18H2,1-2H3,(H2,33,34,35,41)(H,36,37,38,39).

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

1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 587.52 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 162468387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).