2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C19H14ClF3N6 — CID 74766643

IUPAC2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14ClF3N6/c1-10-25-14-7-4-12(20)8-15(14)29(10)18-27-16(24)9-17(28-18)26-13-5-2-11(3-6-13)19(21,22)23/h2-9H,1H3,(H3,24,26,27,28)
InChIKeyHJSMDCOHNGLPGL-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.12
Rot. Bonds3

About 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 74766643) has the molecular formula C19H14ClF3N6 and a molecular weight of 418.81 g/mol. Its IUPAC name is 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID74766643
Molecular FormulaC19H14ClF3N6
Molecular Weight418.81 g/mol
Exact Mass418.09
IUPAC Name2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14ClF3N6/c1-10-25-14-7-4-12(20)8-15(14)29(10)18-27-16(24)9-17(28-18)26-13-5-2-11(3-6-13)19(21,22)23/h2-9H,1H3,(H3,24,26,27,28)
InChIKeyHJSMDCOHNGLPGL-UHFFFAOYSA-N
XLogP5.12
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 74766643) is 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is HJSMDCOHNGLPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6/c1-10-25-14-7-4-12(20)8-15(14)29(10)18-27-16(24)9-17(28-18)26-13-5-2-11(3-6-13)19(21,22)23/h2-9H,1H3,(H3,24,26,27,28).
What are the key properties of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 418.81 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 74766643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).