6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine

C23H23N5O2 — CID 44968242

IUPAC6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
SMILESCCN(CCc1cn(C)cn1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C23H23N5O2/c1-3-28(9-8-18-12-27(2)14-26-18)23-19-10-16(4-6-20(19)24-13-25-23)17-5-7-21-22(11-17)30-15-29-21/h4-7,10-14H,3,8-9,15H2,1-2H3
InChIKeyVNKDVZLJRZNGNM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.83
Rot. Bonds6

About 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine (PubChem CID 44968242) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
PubChem CID44968242
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
SMILESCCN(CCc1cn(C)cn1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C23H23N5O2/c1-3-28(9-8-18-12-27(2)14-26-18)23-19-10-16(4-6-20(19)24-13-25-23)17-5-7-21-22(11-17)30-15-29-21/h4-7,10-14H,3,8-9,15H2,1-2H3
InChIKeyVNKDVZLJRZNGNM-UHFFFAOYSA-N
XLogP3.83
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.83
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-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine (CID 44968242) is 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine is CCN(CCc1cn(C)cn1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The InChIKey is VNKDVZLJRZNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-28(9-8-18-12-27(2)14-26-18)23-19-10-16(4-6-20(19)24-13-25-23)17-5-7-21-22(11-17)30-15-29-21/h4-7,10-14H,3,8-9,15H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 3.83, 6 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-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 44968242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).