5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C19H16F3N7O2 — CID 67016100

IUPAC5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(NCc4ccccc4)nc(OCC(F)(F)F)n3)cc2[nH]1
InChIInChI=1S/C19H16F3N7O2/c20-19(21,22)10-31-18-28-15(23-9-11-4-2-1-3-5-11)27-16(29-18)24-12-6-7-13-14(8-12)26-17(30)25-13/h1-8H,9-10H2,(H2,25,26,30)(H2,23,24,27,28,29)
InChIKeySSXRKQSPRMFNHF-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.34
Rot. Bonds7

About 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 67016100) has the molecular formula C19H16F3N7O2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID67016100
Molecular FormulaC19H16F3N7O2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Nc3nc(NCc4ccccc4)nc(OCC(F)(F)F)n3)cc2[nH]1
InChIInChI=1S/C19H16F3N7O2/c20-19(21,22)10-31-18-28-15(23-9-11-4-2-1-3-5-11)27-16(29-18)24-12-6-7-13-14(8-12)26-17(30)25-13/h1-8H,9-10H2,(H2,25,26,30)(H2,23,24,27,28,29)
InChIKeySSXRKQSPRMFNHF-UHFFFAOYSA-N
XLogP3.34
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 67016100) is 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(Nc3nc(NCc4ccccc4)nc(OCC(F)(F)F)n3)cc2[nH]1.
What is the InChIKey of 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SSXRKQSPRMFNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O2/c20-19(21,22)10-31-18-28-15(23-9-11-4-2-1-3-5-11)27-16(29-18)24-12-6-7-13-14(8-12)26-17(30)25-13/h1-8H,9-10H2,(H2,25,26,30)(H2,23,24,27,28,29).
What are the key properties of 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 431.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67016100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).