4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C38H31F5N12O2 — CID 154975214

IUPAC4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C19H16F2N6O/c1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)19-25-16(22)10-17(26-19)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,25,26,27);2-10,18H,1H3,(H3,22,24,25,26)
InChIKeyGHLLMQLARJYDPL-UHFFFAOYSA-N
MW782.74 g/mol
LogP8.40
Rot. Bonds9

About 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 154975214) has the molecular formula C38H31F5N12O2 and a molecular weight of 782.74 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID154975214
Molecular FormulaC38H31F5N12O2
Molecular Weight782.74 g/mol
Exact Mass782.26
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C19H16F2N6O/c1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)19-25-16(22)10-17(26-19)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,25,26,27);2-10,18H,1H3,(H3,22,24,25,26)
InChIKeyGHLLMQLARJYDPL-UHFFFAOYSA-N
XLogP8.40
TPSA181.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 154975214) is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is GHLLMQLARJYDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O.C19H16F2N6O/c1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)19-25-16(22)10-17(26-19)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,25,26,27);2-10,18H,1H3,(H3,22,24,25,26).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 782.74 g/mol, XLogP of 8.40, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 154975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).