4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine

C11H8ClN3O3 — CID 47151279

IUPAC4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(Oc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H8ClN3O3/c12-9-4-10(15-11(13)14-9)18-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,13,14,15)
InChIKeyNOXCBLQUXCZYRJ-UHFFFAOYSA-N
MW265.66 g/mol
LogP2.23
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine

4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine (PubChem CID 47151279) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
PubChem CID47151279
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(Oc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H8ClN3O3/c12-9-4-10(15-11(13)14-9)18-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,13,14,15)
InChIKeyNOXCBLQUXCZYRJ-UHFFFAOYSA-N
XLogP2.23
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yloxy)pyrimidin-2-amine
CID 80881241
4-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrimidin-2-amine
CID 80740168
[6-(1,3-benzodioxol-5-yloxy)-3-chloro-2-pyridinyl]methanamine
CID 62297582
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
4-chloro-6-(3-fluoro-4-methylphenoxy)pyrimidin-2-amine
CID 107169142
5-(2-amino-6-chloropyrimidin-4-yl)oxy-2-bromobenzaldehyde
CID 133384803
4-(1,3-benzodioxol-5-yloxy)-2-cyclopropyl-1H-pyrimidin-6-one
CID 103241257
6-(2-amino-6-chloropyrimidin-4-yl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 112725503
2-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]propan-2-ol
CID 163247823
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
CID 86611552
2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetamide
CID 18629106

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine (CID 47151279) is 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(Oc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine?
The InChIKey is NOXCBLQUXCZYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c12-9-4-10(15-11(13)14-9)18-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine?
4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine has a molecular weight of 265.66 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine is sourced from PubChem (CID 47151279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).