4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

C24H35N5 — CID 22540007

About 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (PubChem CID 22540007) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• PubChem CID: 22540007
• Molecular Formula: C24H35N5
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.29
• IUPAC Name: 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• SMILES: CCCCc1ccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2N)cc1
• InChI: InChI=1S/C24H35N5/c1-5-6-7-17-8-10-18(11-9-17)28-21-20(25)22(27-16-26-21)29-15-24(4)13-19(29)12-23(2,3)14-24/h8-11,16,19H,5-7,12-15,25H2,1-4H3,(H,26,27,28)
• InChIKey: QNUYYUMYVLOFNK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The IUPAC name of 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (CID 22540007) is 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is CCCCc1ccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2N)cc1.

What is the InChIKey of 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The InChIKey is QNUYYUMYVLOFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5/c1-5-6-7-17-8-10-18(11-9-17)28-21-20(25)22(27-16-26-21)29-15-24(4)13-19(29)12-23(2,3)14-24/h8-11,16,19H,5-7,12-15,25H2,1-4H3,(H,26,27,28).

What are the key properties of 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine has a molecular weight of 393.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).