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

C37H28ClF5N12O — CID 154975213

IUPAC4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6O.C18H14ClFN6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-11-6-8-12(9-7-11)30-19(21,22)23;1-10-22-13-4-2-3-5-14(13)26(10)18-24-16(21)15(20)17(25-18)23-12-8-6-11(19)7-9-12/h2-9H,1H3,(H3,24,26,27,28);2-9H,1H3,(H3,21,23,24,25)
InChIKeyLQKZMGMVUBBPKP-UHFFFAOYSA-N
MW787.16 g/mol
LogP8.73
Rot. Bonds7

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

4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 154975213) has the molecular formula C37H28ClF5N12O and a molecular weight of 787.16 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID154975213
Molecular FormulaC37H28ClF5N12O
Molecular Weight787.16 g/mol
Exact Mass786.21
IUPAC Name4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6O.C18H14ClFN6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-11-6-8-12(9-7-11)30-19(21,22)23;1-10-22-13-4-2-3-5-14(13)26(10)18-24-16(21)15(20)17(25-18)23-12-8-6-11(19)7-9-12/h2-9H,1H3,(H3,24,26,27,28);2-9H,1H3,(H3,21,23,24,25)
InChIKeyLQKZMGMVUBBPKP-UHFFFAOYSA-N
XLogP8.73
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.16
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-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-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 154975213) is 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is LQKZMGMVUBBPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O.C18H14ClFN6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-11-6-8-12(9-7-11)30-19(21,22)23;1-10-22-13-4-2-3-5-14(13)26(10)18-24-16(21)15(20)17(25-18)23-12-8-6-11(19)7-9-12/h2-9H,1H3,(H3,24,26,27,28);2-9H,1H3,(H3,21,23,24,25).
What are the key properties of 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 787.16 g/mol, XLogP of 8.73, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 154975213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).