N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine

C12H11N3O2 — CID 62907156

IUPACN-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
SMILESc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C12H11N3O2/c1-2-10-11(17-8-16-10)5-9(1)6-14-12-3-4-13-7-15-12/h1-5,7H,6,8H2,(H,13,14,15)
InChIKeyOWJQKZUBNFAMSP-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.82
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 62907156) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
PubChem CID62907156
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
SMILESc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C12H11N3O2/c1-2-10-11(17-8-16-10)5-9(1)6-14-12-3-4-13-7-15-12/h1-5,7H,6,8H2,(H,13,14,15)
InChIKeyOWJQKZUBNFAMSP-UHFFFAOYSA-N
XLogP1.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-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

N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
N-(1,3-benzodioxol-5-ylmethyl)pyrido[2,3-b]pyrazin-6-amine
CID 78980843
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine (CID 62907156) is N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine is c1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is OWJQKZUBNFAMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-10-11(17-8-16-10)5-9(1)6-14-12-3-4-13-7-15-12/h1-5,7H,6,8H2,(H,13,14,15).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 229.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 62907156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).