4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C22H17BrF3N5O3 — CID 117076330

IUPAC4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(Br)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16BrN5O.C2HF3O2/c21-14-2-4-18-12(8-14)7-13(10-27-18)19-24-16-3-1-11(9-17(16)25-19)15-5-6-23-20(22)26-15;3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H,24,25)(H2,22,23,26);(H,6,7)
InChIKeyYZAWZVAQAHSXIJ-UHFFFAOYSA-N
MW536.31 g/mol
LogP4.72
Rot. Bonds2

About 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076330) has the molecular formula C22H17BrF3N5O3 and a molecular weight of 536.31 g/mol. Its IUPAC name is 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076330
Molecular FormulaC22H17BrF3N5O3
Molecular Weight536.31 g/mol
Exact Mass535.05
IUPAC Name4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(Br)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16BrN5O.C2HF3O2/c21-14-2-4-18-12(8-14)7-13(10-27-18)19-24-16-3-1-11(9-17(16)25-19)15-5-6-23-20(22)26-15;3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H,24,25)(H2,22,23,26);(H,6,7)
InChIKeyYZAWZVAQAHSXIJ-UHFFFAOYSA-N
XLogP4.72
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.31
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076330) is 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nccc(-c2ccc3nc(C4COc5ccc(Br)cc5C4)[nH]c3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YZAWZVAQAHSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O.C2HF3O2/c21-14-2-4-18-12(8-14)7-13(10-27-18)19-24-16-3-1-11(9-17(16)25-19)15-5-6-23-20(22)26-15;3-2(4,5)1(6)7/h1-6,8-9,13H,7,10H2,(H,24,25)(H2,22,23,26);(H,6,7).
What are the key properties of 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 536.31 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).