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

C12H10ClN3O3 — CID 63021904

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
SMILESNc1c(Cl)ncnc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10ClN3O3/c13-11-10(14)12(16-5-15-11)17-4-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,14H2
InChIKeyMDKYLXCIKICLDK-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.02
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine (PubChem CID 63021904) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
PubChem CID63021904
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
SMILESNc1c(Cl)ncnc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10ClN3O3/c13-11-10(14)12(16-5-15-11)17-4-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,14H2
InChIKeyMDKYLXCIKICLDK-UHFFFAOYSA-N
XLogP2.02
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-ylmethoxy)-3,5-dichloro-2-pyridinyl]hydrazine
CID 102762731
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
CID 115507284
8-(1,3-benzodioxol-5-ylmethoxy)imidazo[1,2-a]pyrazin-6-amine
CID 80843714
6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80860215
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine (CID 63021904) is 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine is Nc1c(Cl)ncnc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine?
The InChIKey is MDKYLXCIKICLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-11-10(14)12(16-5-15-11)17-4-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,14H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine?
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine has a molecular weight of 279.68 g/mol, XLogP of 2.02, 3 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-ylmethoxy)-6-chloropyrimidin-5-amine is sourced from PubChem (CID 63021904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).