ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate

C19H17N3O4 — CID 10247363

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H17N3O4/c1-2-24-19(23)13-4-5-15-14(8-13)18(22-10-21-15)20-9-12-3-6-16-17(7-12)26-11-25-16/h3-8,10H,2,9,11H2,1H3,(H,20,21,22)
InChIKeyMQMLSCZNCLYVPY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.15
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate (PubChem CID 10247363) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate
PubChem CID10247363
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H17N3O4/c1-2-24-19(23)13-4-5-15-14(8-13)18(22-10-21-15)20-9-12-3-6-16-17(7-12)26-11-25-16/h3-8,10H,2,9,11H2,1H3,(H,20,21,22)
InChIKeyMQMLSCZNCLYVPY-UHFFFAOYSA-N
XLogP3.15
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate (CID 10247363) is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate is CCOC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate?
The InChIKey is MQMLSCZNCLYVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-24-19(23)13-4-5-15-14(8-13)18(22-10-21-15)20-9-12-3-6-16-17(7-12)26-11-25-16/h3-8,10H,2,9,11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)quinazoline-6-carboxylate is sourced from PubChem (CID 10247363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).