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

C20H16FN5O — CID 46882066

IUPAC4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5c(F)cccc5C4)[nH]c3c2)n1
InChIInChI=1S/C20H16FN5O/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)
InChIKeyGHOKMOHPCIOZFV-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.46
Rot. Bonds2

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

4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 46882066) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID46882066
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5c(F)cccc5C4)[nH]c3c2)n1
InChIInChI=1S/C20H16FN5O/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)
InChIKeyGHOKMOHPCIOZFV-UHFFFAOYSA-N
XLogP3.46
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 46882066) is 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5c(F)cccc5C4)[nH]c3c2)n1.
What is the InChIKey of 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is GHOKMOHPCIOZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/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-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 361.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 46882066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).