4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

C21H28ClN5 — CID 19140895

About 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (PubChem CID 19140895) has the molecular formula C21H28ClN5 and a molecular weight of 385.94 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• PubChem CID: 19140895
• Molecular Formula: C21H28ClN5
• Molecular Weight: 385.94 g/mol
• Exact Mass: 385.20
• IUPAC Name: 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• SMILES: CC1(C)CC2CC(C)(CN2c2ncnc(NCc3ccccc3Cl)c2N)C1
• InChI: InChI=1S/C21H28ClN5/c1-20(2)8-15-9-21(3,11-20)12-27(15)19-17(23)18(25-13-26-19)24-10-14-6-4-5-7-16(14)22/h4-7,13,15H,8-12,23H2,1-3H3,(H,24,25,26)
• InChIKey: JUYCPKIJHHTTIX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.94
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (CID 19140895) is 4-N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is CC1(C)CC2CC(C)(CN2c2ncnc(NCc3ccccc3Cl)c2N)C1.

What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The InChIKey is JUYCPKIJHHTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5/c1-20(2)8-15-9-21(3,11-20)12-27(15)19-17(23)18(25-13-26-19)24-10-14-6-4-5-7-16(14)22/h4-7,13,15H,8-12,23H2,1-3H3,(H,24,25,26).

What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine has a molecular weight of 385.94 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19140895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).