4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C30H38N8O — CID 146295671

About 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 146295671) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• PubChem CID: 146295671
• Molecular Formula: C30H38N8O
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• SMILES: O=C(NC1=NCCCN1)c1ccc(Nc2cccc(-c3nnn(CCCC4CCCCC4)n3)c2)c(C2CC2)c1
• InChI: InChI=1S/C30H38N8O/c39-29(34-30-31-16-6-17-32-30)24-14-15-27(26(20-24)22-12-13-22)33-25-11-4-10-23(19-25)28-35-37-38(36-28)18-5-9-21-7-2-1-3-8-21/h4,10-11,14-15,19-22,33H,1-3,5-9,12-13,16-18H2,(H2,31,32,34,39)
• InChIKey: BHIPIPINUFSVGS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The IUPAC name of 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 146295671) is 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

What is the SMILES notation for 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The canonical SMILES for 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is O=C(NC1=NCCCN1)c1ccc(Nc2cccc(-c3nnn(CCCC4CCCCC4)n3)c2)c(C2CC2)c1.

What is the InChIKey of 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The InChIKey is BHIPIPINUFSVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c39-29(34-30-31-16-6-17-32-30)24-14-15-27(26(20-24)22-12-13-22)33-25-11-4-10-23(19-25)28-35-37-38(36-28)18-5-9-21-7-2-1-3-8-21/h4,10-11,14-15,19-22,33H,1-3,5-9,12-13,16-18H2,(H2,31,32,34,39).

What are the key properties of 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 526.69 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 146295671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).