5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine

C12H11N3O2 — CID 3346017

IUPAC5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O2/c1-7-9(5-14-12(13)15-7)8-2-3-10-11(4-8)17-6-16-10/h2-5H,6H2,1H3,(H2,13,14,15)
InChIKeyWXIUNHSHPCWDNN-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.76
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine

5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine (PubChem CID 3346017) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine
PubChem CID3346017
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O2/c1-7-9(5-14-12(13)15-7)8-2-3-10-11(4-8)17-6-16-10/h2-5H,6H2,1H3,(H2,13,14,15)
InChIKeyWXIUNHSHPCWDNN-UHFFFAOYSA-N
XLogP1.76
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diaveridine
CID 21453
Piribedil
CID 4850
Ormetoprim
CID 23418
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Piribedil Hydrochloride
CID 3038520
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
4-(benzo[d][1,3]dioxol-5-yl)-N-(3,5-dichlorobenzyl)pyrimidin-2-amine
CID 46926513
ML315
CID 46926514
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
7-Amino-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2988155
4-(1,3-Benzodioxol-5-yl)-2-methylpyrimidine
CID 1477776

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine (CID 3346017) is 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine is Cc1nc(N)ncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine?
The InChIKey is WXIUNHSHPCWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7-9(5-14-12(13)15-7)8-2-3-10-11(4-8)17-6-16-10/h2-5H,6H2,1H3,(H2,13,14,15).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine?
5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine has a molecular weight of 229.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-4-methylpyrimidin-2-amine is sourced from PubChem (CID 3346017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).