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

C21H19N5O2 — CID 46882064

IUPAC4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C21H19N5O2/c1-27-18-4-2-3-13-9-14(11-28-19(13)18)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15/h2-8,10,14H,9,11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyILUDIYKWDMIEKX-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.33
Rot. Bonds3

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

4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 46882064) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID46882064
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2
InChIInChI=1S/C21H19N5O2/c1-27-18-4-2-3-13-9-14(11-28-19(13)18)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15/h2-8,10,14H,9,11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyILUDIYKWDMIEKX-UHFFFAOYSA-N
XLogP3.33
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 46882064) is 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is COc1cccc2c1OCC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2.
What is the InChIKey of 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is ILUDIYKWDMIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-27-18-4-2-3-13-9-14(11-28-19(13)18)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15/h2-8,10,14H,9,11H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 373.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 46882064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).