4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride

C21H18Cl2F3N7O — CID 67184259

IUPAC4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C21H16F3N7O.2ClH/c22-21(23,24)32-18-4-2-1-3-14(18)10-27-20-28-11-15(8-25)19(31-20)26-9-13-5-6-16-17(7-13)30-12-29-16;;/h1-7,11-12H,9-10H2,(H,29,30)(H2,26,27,28,31);2*1H
InChIKeyIARWHSGSCKWLCM-UHFFFAOYSA-N
MW512.32 g/mol
LogP5.19
Rot. Bonds7

About 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride

4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride (PubChem CID 67184259) has the molecular formula C21H18Cl2F3N7O and a molecular weight of 512.32 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride
PubChem CID67184259
Molecular FormulaC21H18Cl2F3N7O
Molecular Weight512.32 g/mol
Exact Mass511.09
IUPAC Name4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C21H16F3N7O.2ClH/c22-21(23,24)32-18-4-2-1-3-14(18)10-27-20-28-11-15(8-25)19(31-20)26-9-13-5-6-16-17(7-13)30-12-29-16;;/h1-7,11-12H,9-10H2,(H,29,30)(H2,26,27,28,31);2*1H
InChIKeyIARWHSGSCKWLCM-UHFFFAOYSA-N
XLogP5.19
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride?
The IUPAC name of 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride (CID 67184259) is 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride.
What is the SMILES notation for 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride?
The canonical SMILES for 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride?
The InChIKey is IARWHSGSCKWLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O.2ClH/c22-21(23,24)32-18-4-2-1-3-14(18)10-27-20-28-11-15(8-25)19(31-20)26-9-13-5-6-16-17(7-13)30-12-29-16;;/h1-7,11-12H,9-10H2,(H,29,30)(H2,26,27,28,31);2*1H.
What are the key properties of 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride?
4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride has a molecular weight of 512.32 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylmethylamino)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;dihydrochloride is sourced from PubChem (CID 67184259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).