N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine

C16H28N4O — CID 115306618

IUPACN-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCCOc1cc(NCCNC2CCCCCC2)nc(C)n1
InChIInChI=1S/C16H28N4O/c1-3-21-16-12-15(19-13(2)20-16)18-11-10-17-14-8-6-4-5-7-9-14/h12,14,17H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyAOMHQTXYXCRUFI-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.91
Rot. Bonds7

About N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine

N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 115306618) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine
PubChem CID115306618
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC NameN-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCCOc1cc(NCCNC2CCCCCC2)nc(C)n1
InChIInChI=1S/C16H28N4O/c1-3-21-16-12-15(19-13(2)20-16)18-11-10-17-14-8-6-4-5-7-9-14/h12,14,17H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyAOMHQTXYXCRUFI-UHFFFAOYSA-N
XLogP2.91
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine (CID 115306618) is N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine is CCOc1cc(NCCNC2CCCCCC2)nc(C)n1.
What is the InChIKey of N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is AOMHQTXYXCRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-3-21-16-12-15(19-13(2)20-16)18-11-10-17-14-8-6-4-5-7-9-14/h12,14,17H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine?
N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 292.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-(6-ethoxy-2-methylpyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 115306618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).