N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine

C17H13N3O4 — CID 10448853

IUPACN-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C17H13N3O4/c1-2-13-14(22-8-21-13)3-10(1)6-18-17-11-4-15-16(24-9-23-15)5-12(11)19-7-20-17/h1-5,7H,6,8-9H2,(H,18,19,20)
InChIKeyFKQAXLINOJNNLE-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.70
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine

N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine (PubChem CID 10448853) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
PubChem CID10448853
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C17H13N3O4/c1-2-13-14(22-8-21-13)3-10(1)6-18-17-11-4-15-16(24-9-23-15)5-12(11)19-7-20-17/h1-5,7H,6,8-9H2,(H,18,19,20)
InChIKeyFKQAXLINOJNNLE-UHFFFAOYSA-N
XLogP2.70
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[4,3-g]quinazolin-5-amine
CID 20953887
N-(1,3-benzodioxol-5-ylmethyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874951
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
CID 70103205
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine (CID 10448853) is N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine is c1nc(NCc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
The InChIKey is FKQAXLINOJNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-2-13-14(22-8-21-13)3-10(1)6-18-17-11-4-15-16(24-9-23-15)5-12(11)19-7-20-17/h1-5,7H,6,8-9H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine?
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine has a molecular weight of 323.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine is sourced from PubChem (CID 10448853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).