4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

C20H16BrN5O — CID 46882067

IUPAC4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5c(Br)cccc5C4)[nH]c3c2)n1
InChIInChI=1S/C20H16BrN5O/c21-14-3-1-2-12-8-13(10-27-18(12)14)19-24-16-5-4-11(9-17(16)25-19)15-6-7-23-20(22)26-15/h1-7,9,13H,8,10H2,(H,24,25)(H2,22,23,26)
InChIKeyILTFMDQECSAXKB-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.08
Rot. Bonds2

About 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 46882067) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID46882067
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5c(Br)cccc5C4)[nH]c3c2)n1
InChIInChI=1S/C20H16BrN5O/c21-14-3-1-2-12-8-13(10-27-18(12)14)19-24-16-5-4-11(9-17(16)25-19)15-6-7-23-20(22)26-15/h1-7,9,13H,8,10H2,(H,24,25)(H2,22,23,26)
InChIKeyILTFMDQECSAXKB-UHFFFAOYSA-N
XLogP4.08
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-8-yl]-N-cyclopropylacetamide
CID 46881479
N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-1H-benzo[d]imidazol-2-amine
CID 24983359
4-(2-(6-isopropoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44562684
4-(2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44562686
2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563153
2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563154
2-(chroman-3-yl)-6-(pyridin-4-yl)-1H-benzo[d]imidazole
CID 44563186
4-(2-(chroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563187
4-(2-(6-methoxychroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563189
2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-5-pyridin-4-yl-1H-benzimidazole
CID 46881928
4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882018

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 46882067) is 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5c(Br)cccc5C4)[nH]c3c2)n1.
What is the InChIKey of 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is ILTFMDQECSAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-14-3-1-2-12-8-13(10-27-18(12)14)19-24-16-5-4-11(9-17(16)25-19)15-6-7-23-20(22)26-15/h1-7,9,13H,8,10H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 422.29 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 46882067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).