4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole

C38H28F2N10O4 — CID 118387116

About 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole

4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole (PubChem CID 118387116) has the molecular formula C38H28F2N10O4 and a molecular weight of 726.70 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole
• PubChem CID: 118387116
• Molecular Formula: C38H28F2N10O4
• Molecular Weight: 726.70 g/mol
• Exact Mass: 726.23
• IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole
• SMILES: Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccccc2n1-c1nccc(-c2ccc3c(c2)OC(F)(F)O3)n1
• InChI: InChI=1S/C19H12F2N4O2.C19H16N6O2/c1-11-23-14-4-2-3-5-15(14)25(11)18-22-9-8-13(24-18)12-6-7-16-17(10-12)27-19(20,21)26-16;1-11-21-13-4-2-3-5-14(13)25(11)19-23-17(20)9-18(24-19)22-12-6-7-15-16(8-12)27-10-26-15/h2-10H,1H3;2-9H,10H2,1H3,(H3,20,22,23,24)
• InChIKey: MYBGKEQLLKTTGX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 162.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.70
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole?

The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole (CID 118387116) is 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc3c(c2)OCO3)n1.Cc1nc2ccccc2n1-c1nccc(-c2ccc3c(c2)OC(F)(F)O3)n1.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole?

The InChIKey is MYBGKEQLLKTTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2.C19H16N6O2/c1-11-23-14-4-2-3-5-15(14)25(11)18-22-9-8-13(24-18)12-6-7-16-17(10-12)27-19(20,21)26-16;1-11-21-13-4-2-3-5-14(13)25(11)19-23-17(20)9-18(24-19)22-12-6-7-15-16(8-12)27-10-26-15/h2-10H,1H3;2-9H,10H2,1H3,(H3,20,22,23,24).

What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole?

4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole has a molecular weight of 726.70 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-yl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;1-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methylbenzimidazole is sourced from PubChem (CID 118387116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).