4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine

C13H22N6 — CID 89392806

IUPAC4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(N)ncnc1NCCN1CCCCCC1
InChIInChI=1S/C13H22N6/c14-9-11-12(15)17-10-18-13(11)16-5-8-19-6-3-1-2-4-7-19/h9-10,14H,1-8H2,(H3,15,16,17,18)/b14-9+
InChIKeyGNGFIJVCUUUNFY-NTEUORMPSA-N
MW262.36 g/mol
LogP1.34
Rot. Bonds5

About 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine

4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine (PubChem CID 89392806) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine
PubChem CID89392806
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(N)ncnc1NCCN1CCCCCC1
InChIInChI=1S/C13H22N6/c14-9-11-12(15)17-10-18-13(11)16-5-8-19-6-3-1-2-4-7-19/h9-10,14H,1-8H2,(H3,15,16,17,18)/b14-9+
InChIKeyGNGFIJVCUUUNFY-NTEUORMPSA-N
XLogP1.34
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine (CID 89392806) is 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine is [H]/N=C/c1c(N)ncnc1NCCN1CCCCCC1.
What is the InChIKey of 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine?
The InChIKey is GNGFIJVCUUUNFY-NTEUORMPSA-N. The full InChI is InChI=1S/C13H22N6/c14-9-11-12(15)17-10-18-13(11)16-5-8-19-6-3-1-2-4-7-19/h9-10,14H,1-8H2,(H3,15,16,17,18)/b14-9+.
What are the key properties of 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine?
4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine has a molecular weight of 262.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine is sourced from PubChem (CID 89392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).