4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C41H32ClF5N12O — CID 157222222

IUPAC4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)cc2)c1F.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)(F)F)cc2)c1F
InChIInChI=1S/C21H16F4N6O.C20H16ClFN6/c22-16-17(26)29-20(31-15-4-2-1-3-14(15)28-19(31)11-5-6-11)30-18(16)27-12-7-9-13(10-8-12)32-21(23,24)25;21-12-7-9-13(10-8-12)24-18-16(22)17(23)26-20(27-18)28-15-4-2-1-3-14(15)25-19(28)11-5-6-11/h1-4,7-11H,5-6H2,(H3,26,27,29,30);1-4,7-11H,5-6H2,(H3,23,24,26,27)
InChIKeyATCYBYKOHVCRKW-UHFFFAOYSA-N
MW839.23 g/mol
LogP9.87
Rot. Bonds9

About 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 157222222) has the molecular formula C41H32ClF5N12O and a molecular weight of 839.23 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID157222222
Molecular FormulaC41H32ClF5N12O
Molecular Weight839.23 g/mol
Exact Mass838.24
IUPAC Name4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)cc2)c1F.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)(F)F)cc2)c1F
InChIInChI=1S/C21H16F4N6O.C20H16ClFN6/c22-16-17(26)29-20(31-15-4-2-1-3-14(15)28-19(31)11-5-6-11)30-18(16)27-12-7-9-13(10-8-12)32-21(23,24)25;21-12-7-9-13(10-8-12)24-18-16(22)17(23)26-20(27-18)28-15-4-2-1-3-14(15)25-19(28)11-5-6-11/h1-4,7-11H,5-6H2,(H3,26,27,29,30);1-4,7-11H,5-6H2,(H3,23,24,26,27)
InChIKeyATCYBYKOHVCRKW-UHFFFAOYSA-N
XLogP9.87
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.23
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 74766712
2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 74766714
2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine
CID 74766943
2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
CID 74766944
2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 74767018
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 74767020
2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 74767099
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethyl-6-fluorobenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 74767675
2-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]pyrimidine-4,6-diamine
CID 74767755
2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
CID 90177185
2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 90177246
2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
CID 90177788

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 157222222) is 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)cc2)c1F.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)(F)F)cc2)c1F.
What is the InChIKey of 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is ATCYBYKOHVCRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O.C20H16ClFN6/c22-16-17(26)29-20(31-15-4-2-1-3-14(15)28-19(31)11-5-6-11)30-18(16)27-12-7-9-13(10-8-12)32-21(23,24)25;21-12-7-9-13(10-8-12)24-18-16(22)17(23)26-20(27-18)28-15-4-2-1-3-14(15)25-19(28)11-5-6-11/h1-4,7-11H,5-6H2,(H3,26,27,29,30);1-4,7-11H,5-6H2,(H3,23,24,26,27).
What are the key properties of 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 839.23 g/mol, XLogP of 9.87, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157222222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).