6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one

C23H22N8O3 — CID 56963058

About 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one

6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one (PubChem CID 56963058) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
• PubChem CID: 56963058
• Molecular Formula: C23H22N8O3
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.18
• IUPAC Name: 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
• SMILES: COc1ccc(Cc2nc(N)nn2-c2cc(=O)n(Cc3nc4ccccc4[nH]3)cn2)cc1OC
• InChI: InChI=1S/C23H22N8O3/c1-33-17-8-7-14(9-18(17)34-2)10-21-28-23(24)29-31(21)20-11-22(32)30(13-25-20)12-19-26-15-5-3-4-6-16(15)27-19/h3-9,11,13H,10,12H2,1-2H3,(H2,24,29)(H,26,27)
• InChIKey: ASCKIXCMAVNJIR-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one?

The IUPAC name of 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one (CID 56963058) is 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one.

What is the SMILES notation for 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one?

The canonical SMILES for 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one is COc1ccc(Cc2nc(N)nn2-c2cc(=O)n(Cc3nc4ccccc4[nH]3)cn2)cc1OC.

What is the InChIKey of 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one?

The InChIKey is ASCKIXCMAVNJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-33-17-8-7-14(9-18(17)34-2)10-21-28-23(24)29-31(21)20-11-22(32)30(13-25-20)12-19-26-15-5-3-4-6-16(15)27-19/h3-9,11,13H,10,12H2,1-2H3,(H2,24,29)(H,26,27).

What are the key properties of 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one?

6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one has a molecular weight of 458.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 56963058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).