4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine

C40H35F5N12O2 — CID 157358323

IUPAC4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)c(F)c2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O.C20H18F2N6O/c1-2-18-26-13-5-3-4-6-14(13)29(18)20-27-16(24)10-17(28-20)25-11-7-8-15(12(21)9-11)30-19(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/h3-10,19H,2H2,1H3,(H3,24,25,27,28);3-11,19H,2H2,1H3,(H3,23,24,26,27)
InChIKeyBIIRZOCMQXRDKQ-UHFFFAOYSA-N
MW810.79 g/mol
LogP8.75
Rot. Bonds12

About 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 157358323) has the molecular formula C40H35F5N12O2 and a molecular weight of 810.79 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID157358323
Molecular FormulaC40H35F5N12O2
Molecular Weight810.79 g/mol
Exact Mass810.29
IUPAC Name4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)c(F)c2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O.C20H18F2N6O/c1-2-18-26-13-5-3-4-6-14(13)29(18)20-27-16(24)10-17(28-20)25-11-7-8-15(12(21)9-11)30-19(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/h3-10,19H,2H2,1H3,(H3,24,25,27,28);3-11,19H,2H2,1H3,(H3,23,24,26,27)
InChIKeyBIIRZOCMQXRDKQ-UHFFFAOYSA-N
XLogP8.75
TPSA181.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.79
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

1-(4-methoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]benzimidazol-5-amine
CID 1124052
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CID 24810995
9-cyclohexyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 24810996
9-ethyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 24810999
9-cyclopentyl-8-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 57390517
9-cyclopentyl-8-N-(2,6-difluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 57390518
17-(4-Methoxyphenyl)-14-methyl-13-oxa-2,9,15,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-imine
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CID 4971076
N-(4-methoxyphenyl)-N,2,6-trimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 73353880
N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazol-1-amine
CID 155532567
2-(4-fluorophenyl)-N-(4-methoxyphenyl)-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine
CID 53301189
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 157358323) is 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)c(F)c2)n1.CCc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is BIIRZOCMQXRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O.C20H18F2N6O/c1-2-18-26-13-5-3-4-6-14(13)29(18)20-27-16(24)10-17(28-20)25-11-7-8-15(12(21)9-11)30-19(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/h3-10,19H,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)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 810.79 g/mol, XLogP of 8.75, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 157358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).