4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine

C21H16F3N5O2 — CID 58164205

IUPAC4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(OC(F)(F)F)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-14-2-4-18-12(8-14)7-13(10-30-18)19-27-16-3-1-11(9-17(16)28-19)15-5-6-26-20(25)29-15/h1-6,8-9,13H,7,10H2,(H,27,28)(H2,25,26,29)
InChIKeyUXOPFNBRIZDUHK-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.22
Rot. Bonds3

About 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine

4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 58164205) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID58164205
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(OC(F)(F)F)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)31-14-2-4-18-12(8-14)7-13(10-30-18)19-27-16-3-1-11(9-17(16)28-19)15-5-6-26-20(25)29-15/h1-6,8-9,13H,7,10H2,(H,27,28)(H2,25,26,29)
InChIKeyUXOPFNBRIZDUHK-UHFFFAOYSA-N
XLogP4.22
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117077031
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117076361
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882066
4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 143821986
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid
CID 117076576
4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882064
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881515
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076975
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062500
2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164372
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 67062646
6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117075618

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 58164205) is 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5ccc(OC(F)(F)F)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is UXOPFNBRIZDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)31-14-2-4-18-12(8-14)7-13(10-30-18)19-27-16-3-1-11(9-17(16)28-19)15-5-6-26-20(25)29-15/h1-6,8-9,13H,7,10H2,(H,27,28)(H2,25,26,29).
What are the key properties of 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 427.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).