2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine

C18H16ClN3O4 — CID 22692861

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(Nc3ccc4c(c3)OCCO4)c2cc1OC
InChIInChI=1S/C18H16ClN3O4/c1-23-14-8-11-12(9-15(14)24-2)21-18(19)22-17(11)20-10-3-4-13-16(7-10)26-6-5-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyTYGFLASBBBMHNR-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 22692861) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID22692861
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(Nc3ccc4c(c3)OCCO4)c2cc1OC
InChIInChI=1S/C18H16ClN3O4/c1-23-14-8-11-12(9-15(14)24-2)21-18(19)22-17(11)20-10-3-4-13-16(7-10)26-6-5-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyTYGFLASBBBMHNR-UHFFFAOYSA-N
XLogP3.82
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine (CID 22692861) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(Cl)nc(Nc3ccc4c(c3)OCCO4)c2cc1OC.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is TYGFLASBBBMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-23-14-8-11-12(9-15(14)24-2)21-18(19)22-17(11)20-10-3-4-13-16(7-10)26-6-5-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,20,21,22).
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 373.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 22692861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).