6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine

C21H19N5O2 — CID 44968235

IUPAC6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine
SMILESCN(CCc1cnc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H19N5O2/c1-26(7-6-16-10-22-11-23-16)21-17-8-14(2-4-18(17)24-12-25-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23)
InChIKeyLFXYHYKELAPSSX-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.43
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine (PubChem CID 44968235) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine
PubChem CID44968235
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine
SMILESCN(CCc1cnc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H19N5O2/c1-26(7-6-16-10-22-11-23-16)21-17-8-14(2-4-18(17)24-12-25-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23)
InChIKeyLFXYHYKELAPSSX-UHFFFAOYSA-N
XLogP3.43
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine (CID 44968235) is 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine is CN(CCc1cnc[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine?
The InChIKey is LFXYHYKELAPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26(7-6-16-10-22-11-23-16)21-17-8-14(2-4-18(17)24-12-25-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine has a molecular weight of 373.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 44968235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).