6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C20H18FN7O — CID 118101931

IUPAC6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(-n3c(C4CC4)nc4cc(F)ccc43)n2)cc1
InChIInChI=1S/C20H18FN7O/c1-29-14-7-5-13(6-8-14)23-19-25-18(22)26-20(27-19)28-16-9-4-12(21)10-15(16)24-17(28)11-2-3-11/h4-11H,2-3H2,1H3,(H3,22,23,25,26,27)
InChIKeyBHSCTAOEVNFUAW-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.56
Rot. Bonds5

About 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 118101931) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID118101931
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(-n3c(C4CC4)nc4cc(F)ccc43)n2)cc1
InChIInChI=1S/C20H18FN7O/c1-29-14-7-5-13(6-8-14)23-19-25-18(22)26-20(27-19)28-16-9-4-12(21)10-15(16)24-17(28)11-2-3-11/h4-11H,2-3H2,1H3,(H3,22,23,25,26,27)
InChIKeyBHSCTAOEVNFUAW-UHFFFAOYSA-N
XLogP3.56
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 118101931) is 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(-n3c(C4CC4)nc4cc(F)ccc43)n2)cc1.
What is the InChIKey of 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BHSCTAOEVNFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-29-14-7-5-13(6-8-14)23-19-25-18(22)26-20(27-19)28-16-9-4-12(21)10-15(16)24-17(28)11-2-3-11/h4-11H,2-3H2,1H3,(H3,22,23,25,26,27).
What are the key properties of 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 391.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-5-fluorobenzimidazol-1-yl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118101931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).