6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine

C21H19N5O2 — CID 44968185

IUPAC6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine
SMILESCN(Cc1cncn1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H19N5O2/c1-25(10-16-9-22-12-26(16)2)21-17-7-14(3-5-18(17)23-11-24-21)15-4-6-19-20(8-15)28-13-27-19/h3-9,11-12H,10,13H2,1-2H3
InChIKeyYBYXSLBFYFHETJ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.40
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine (PubChem CID 44968185) 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-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine
PubChem CID44968185
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine
SMILESCN(Cc1cncn1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C21H19N5O2/c1-25(10-16-9-22-12-26(16)2)21-17-7-14(3-5-18(17)23-11-24-21)15-4-6-19-20(8-15)28-13-27-19/h3-9,11-12H,10,13H2,1-2H3
InChIKeyYBYXSLBFYFHETJ-UHFFFAOYSA-N
XLogP3.40
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine (CID 44968185) is 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine is CN(Cc1cncn1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine?
The InChIKey is YBYXSLBFYFHETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-25(10-16-9-22-12-26(16)2)21-17-7-14(3-5-18(17)23-11-24-21)15-4-6-19-20(8-15)28-13-27-19/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine has a molecular weight of 373.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylimidazol-4-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 44968185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).