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

C21H19N5O2 — CID 44968236

IUPAC6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
SMILESCn1cnc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H19N5O2/c1-26-10-16(25-12-26)6-7-22-21-17-8-14(2-4-18(17)23-11-24-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23,24)
InChIKeyLNAOCSKMRMMPOQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.41
Rot. Bonds5

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

6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine (PubChem CID 44968236) 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-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
PubChem CID44968236
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine
SMILESCn1cnc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H19N5O2/c1-26-10-16(25-12-26)6-7-22-21-17-8-14(2-4-18(17)23-11-24-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23,24)
InChIKeyLNAOCSKMRMMPOQ-UHFFFAOYSA-N
XLogP3.41
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine (CID 44968236) is 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine is Cn1cnc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
The InChIKey is LNAOCSKMRMMPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26-10-16(25-12-26)6-7-22-21-17-8-14(2-4-18(17)23-11-24-21)15-3-5-19-20(9-15)28-13-27-19/h2-5,8-12H,6-7,13H2,1H3,(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine has a molecular weight of 373.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[2-(1-methylimidazol-4-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 44968236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).