6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride

C22H20ClN5O2 — CID 67620047

About 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride

6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 67620047) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
• PubChem CID: 67620047
• Molecular Formula: C22H20ClN5O2
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.13
• IUPAC Name: 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
• SMILES: CNc1nc(-n2ccnc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccc(C)cc1.Cl
• InChI: InChI=1S/C22H19N5O2.ClH/c1-14-3-5-15(6-4-14)19-20(16-7-8-17-18(11-16)29-13-28-17)25-22(26-21(19)23-2)27-10-9-24-12-27;/h3-12H,13H2,1-2H3,(H,23,25,26);1H
• InChIKey: BTTMKSPEKPWLHX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride?

The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride (CID 67620047) is 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride is CNc1nc(-n2ccnc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccc(C)cc1.Cl.

What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride?

The InChIKey is BTTMKSPEKPWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.ClH/c1-14-3-5-15(6-4-14)19-20(16-7-8-17-18(11-16)29-13-28-17)25-22(26-21(19)23-2)27-10-9-24-12-27;/h3-12H,13H2,1-2H3,(H,23,25,26);1H.

What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride?

6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 67620047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).