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

C18H23N5O2 — CID 22542509

IUPAC6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H23N5O2/c19-16-17(20-10-13-5-6-14-15(9-13)25-12-24-14)21-11-22-18(16)23-7-3-1-2-4-8-23/h5-6,9,11H,1-4,7-8,10,12,19H2,(H,20,21,22)
InChIKeyGCOCGIANCOBPAF-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.78
Rot. Bonds4

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

6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 22542509) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
PubChem CID22542509
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H23N5O2/c19-16-17(20-10-13-5-6-14-15(9-13)25-12-24-14)21-11-22-18(16)23-7-3-1-2-4-8-23/h5-6,9,11H,1-4,7-8,10,12,19H2,(H,20,21,22)
InChIKeyGCOCGIANCOBPAF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542521
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
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-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542524
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-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
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-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 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine (CID 22542509) is 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is GCOCGIANCOBPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-16-17(20-10-13-5-6-14-15(9-13)25-12-24-14)21-11-22-18(16)23-7-3-1-2-4-8-23/h5-6,9,11H,1-4,7-8,10,12,19H2,(H,20,21,22).
What are the key properties of 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 341.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).