5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine

C12H12N4O2 — CID 26341

IUPAC5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)
InChIKeyYBIRDHJXPIORJB-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.96
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine

5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 26341) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine
PubChem CID26341
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)
InChIKeyYBIRDHJXPIORJB-UHFFFAOYSA-N
XLogP0.96
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Piribedil
CID 4850
Ormetoprim
CID 23418
Tetroxoprim
CID 65450
Piribedil Hydrochloride
CID 3038520
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
GW-2580
CID 11617559
5-[3-(3,4,5-Trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
CID 16110323

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine (CID 26341) is 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is YBIRDHJXPIORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine?
5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 244.25 g/mol, XLogP of 0.96, 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-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 26341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).