N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride

C22H20ClN5O3 — CID 22402342

About N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 22402342) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• PubChem CID: 22402342
• Molecular Formula: C22H20ClN5O3
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• SMILES: COc1ccc(-c2cnc(-n3ccnc3)nc2NCc2ccc3c(c2)OCO3)cc1.Cl
• InChI: InChI=1S/C22H19N5O3.ClH/c1-28-17-5-3-16(4-6-17)18-12-25-22(27-9-8-23-13-27)26-21(18)24-11-15-2-7-19-20(10-15)30-14-29-19;/h2-10,12-13H,11,14H2,1H3,(H,24,25,26);1H
• InChIKey: HXAUFNNZMRQQBI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 22402342) is N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride is COc1ccc(-c2cnc(-n3ccnc3)nc2NCc2ccc3c(c2)OCO3)cc1.Cl.

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

The InChIKey is HXAUFNNZMRQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3.ClH/c1-28-17-5-3-16(4-6-17)18-12-25-22(27-9-8-23-13-27)26-21(18)24-11-15-2-7-19-20(10-15)30-14-29-19;/h2-10,12-13H,11,14H2,1H3,(H,24,25,26);1H.

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

N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 437.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 22402342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).