4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

C19H13F3N6O2 — CID 90182300

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C19H13F3N6O2/c1-9-24-12-4-2-10(20)6-13(12)28(9)18-26-16(23)8-17(27-18)25-11-3-5-14-15(7-11)30-19(21,22)29-14/h2-8H,1H3,(H3,23,25,26,27)
InChIKeyXMKCPULHYGSCMA-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.91
Rot. Bonds3

About 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 90182300) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID90182300
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C19H13F3N6O2/c1-9-24-12-4-2-10(20)6-13(12)28(9)18-26-16(23)8-17(27-18)25-11-3-5-14-15(7-11)30-19(21,22)29-14/h2-8H,1H3,(H3,23,25,26,27)
InChIKeyXMKCPULHYGSCMA-UHFFFAOYSA-N
XLogP3.91
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 90182300) is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is XMKCPULHYGSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c1-9-24-12-4-2-10(20)6-13(12)28(9)18-26-16(23)8-17(27-18)25-11-3-5-14-15(7-11)30-19(21,22)29-14/h2-8H,1H3,(H3,23,25,26,27).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 414.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90182300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).