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

C40H35F5N12O — CID 154975215

IUPAC4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6.C20H18F2N6O/c1-2-18-26-14-5-3-4-6-15(14)29(18)19-27-16(24)11-17(28-19)25-13-9-7-12(8-10-13)20(21,22)23;1-2-18-25-14-5-3-4-6-15(14)28(18)20-26-16(23)11-17(27-20)24-12-7-9-13(10-8-12)29-19(21)22/h3-11H,2H2,1H3,(H3,24,25,27,28);3-11,19H,2H2,1H3,(H3,23,24,26,27)
InChIKeyPHKGZCYQVUKCDC-UHFFFAOYSA-N
MW794.79 g/mol
LogP9.03
Rot. Bonds10

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

4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 154975215) has the molecular formula C40H35F5N12O and a molecular weight of 794.79 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID154975215
Molecular FormulaC40H35F5N12O
Molecular Weight794.79 g/mol
Exact Mass794.30
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6.C20H18F2N6O/c1-2-18-26-14-5-3-4-6-15(14)29(18)19-27-16(24)11-17(28-19)25-13-9-7-12(8-10-13)20(21,22)23;1-2-18-25-14-5-3-4-6-15(14)28(18)20-26-16(23)11-17(27-20)24-12-7-9-13(10-8-12)29-19(21)22/h3-11H,2H2,1H3,(H3,24,25,27,28);3-11,19H,2H2,1H3,(H3,23,24,26,27)
InChIKeyPHKGZCYQVUKCDC-UHFFFAOYSA-N
XLogP9.03
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.79
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)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-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 154975215) is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is PHKGZCYQVUKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6.C20H18F2N6O/c1-2-18-26-14-5-3-4-6-15(14)29(18)19-27-16(24)11-17(28-19)25-13-9-7-12(8-10-13)20(21,22)23;1-2-18-25-14-5-3-4-6-15(14)28(18)20-26-16(23)11-17(27-20)24-12-7-9-13(10-8-12)29-19(21)22/h3-11H,2H2,1H3,(H3,24,25,27,28);3-11,19H,2H2,1H3,(H3,23,24,26,27).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 794.79 g/mol, XLogP of 9.03, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 154975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).