4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine

C19H25N5O2 — CID 22542524

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCCC1CCCCN1c1ncnc(NCc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H25N5O2/c1-2-14-5-3-4-8-24(14)19-17(20)18(22-11-23-19)21-10-13-6-7-15-16(9-13)26-12-25-15/h6-7,9,11,14H,2-5,8,10,12,20H2,1H3,(H,21,22,23)
InChIKeyRCPYPQUHTUDEOM-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.17
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22542524) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
PubChem CID22542524
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCCC1CCCCN1c1ncnc(NCc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H25N5O2/c1-2-14-5-3-4-8-24(14)19-17(20)18(22-11-23-19)21-10-13-6-7-15-16(9-13)26-12-25-15/h6-7,9,11,14H,2-5,8,10,12,20H2,1H3,(H,21,22,23)
InChIKeyRCPYPQUHTUDEOM-UHFFFAOYSA-N
XLogP3.17
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
CID 22542509
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542521
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 19150310
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-(2-ethylpiperidin-1-yl)-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19140445
4-N-(3,4-dimethylphenyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22546179

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine (CID 22542524) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine is CCC1CCCCN1c1ncnc(NCc2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is RCPYPQUHTUDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-14-5-3-4-8-24(14)19-17(20)18(22-11-23-19)21-10-13-6-7-15-16(9-13)26-12-25-15/h6-7,9,11,14H,2-5,8,10,12,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 355.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).