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

C18H23N5O2 — CID 22542521

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCCN(c2ncnc(NCc3ccc4c(c3)OCO4)c2N)C1
InChIInChI=1S/C18H23N5O2/c1-12-3-2-6-23(9-12)18-16(19)17(21-10-22-18)20-8-13-4-5-14-15(7-13)25-11-24-14/h4-5,7,10,12H,2-3,6,8-9,11,19H2,1H3,(H,20,21,22)
InChIKeyVVYBBVKIFDRDPU-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.64
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22542521) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
PubChem CID22542521
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCCN(c2ncnc(NCc3ccc4c(c3)OCO4)c2N)C1
InChIInChI=1S/C18H23N5O2/c1-12-3-2-6-23(9-12)18-16(19)17(21-10-22-18)20-8-13-4-5-14-15(7-13)25-11-24-14/h4-5,7,10,12H,2-3,6,8-9,11,19H2,1H3,(H,20,21,22)
InChIKeyVVYBBVKIFDRDPU-UHFFFAOYSA-N
XLogP2.64
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.64
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-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-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542524
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
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-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
6-(3-methylpiperidin-1-yl)-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
CID 19137988
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine (CID 22542521) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine is CC1CCCN(c2ncnc(NCc3ccc4c(c3)OCO4)c2N)C1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is VVYBBVKIFDRDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-3-2-6-23(9-12)18-16(19)17(21-10-22-18)20-8-13-4-5-14-15(7-13)25-11-24-14/h4-5,7,10,12H,2-3,6,8-9,11,19H2,1H3,(H,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 341.42 g/mol, XLogP of 2.64, 4 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-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).