5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine

C13H14N4O2 — CID 10634938

IUPAC5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)
InChIKeyPHDBSFMHZZSTHJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.60
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine

5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine (PubChem CID 10634938) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine
PubChem CID10634938
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17)
InChIKeyPHDBSFMHZZSTHJ-UHFFFAOYSA-N
XLogP1.60
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine (CID 10634938) is 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine?
The InChIKey is PHDBSFMHZZSTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-8-11(12(14)17-13(15)16-8)7-3-4-9-10(5-7)19-6-18-9/h3-5H,2,6H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine?
5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine has a molecular weight of 258.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 10634938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).