4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate

C17H12N3O4- — CID 6984794

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(Nc3ccc4c(c3)OCCO4)ncnc2c1
InChIInChI=1S/C17H13N3O4/c21-17(22)10-1-3-12-13(7-10)18-9-19-16(12)20-11-2-4-14-15(8-11)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,21,22)(H,18,19,20)/p-1
InChIKeyJKRASPURBBXWCB-UHFFFAOYSA-M
MW322.30 g/mol
LogP1.51
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate (PubChem CID 6984794) has the molecular formula C17H12N3O4- and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
PubChem CID6984794
Molecular FormulaC17H12N3O4-
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(Nc3ccc4c(c3)OCCO4)ncnc2c1
InChIInChI=1S/C17H13N3O4/c21-17(22)10-1-3-12-13(7-10)18-9-19-16(12)20-11-2-4-14-15(8-11)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,21,22)(H,18,19,20)/p-1
InChIKeyJKRASPURBBXWCB-UHFFFAOYSA-M
XLogP1.51
TPSA96.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dimethoxyquinazolin-4-amine
CID 110434461
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(quinazolin-4-ylamino)propanamide
CID 110437297
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate (CID 6984794) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate is O=C([O-])c1ccc2c(Nc3ccc4c(c3)OCCO4)ncnc2c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate?
The InChIKey is JKRASPURBBXWCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N3O4/c21-17(22)10-1-3-12-13(7-10)18-9-19-16(12)20-11-2-4-14-15(8-11)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,21,22)(H,18,19,20)/p-1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate?
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate has a molecular weight of 322.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate is sourced from PubChem (CID 6984794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).