6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine

C16H28N4O — CID 82455497

IUPAC6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine
SMILESCCCCOc1nc(C)nc(NC2CCCCCC2)c1N
InChIInChI=1S/C16H28N4O/c1-3-4-11-21-16-14(17)15(18-12(2)19-16)20-13-9-7-5-6-8-10-13/h13H,3-11,17H2,1-2H3,(H,18,19,20)
InChIKeyXOZBOMMRBJCUJW-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.68
Rot. Bonds6

About 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine

6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine (PubChem CID 82455497) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine
PubChem CID82455497
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine
SMILESCCCCOc1nc(C)nc(NC2CCCCCC2)c1N
InChIInChI=1S/C16H28N4O/c1-3-4-11-21-16-14(17)15(18-12(2)19-16)20-13-9-7-5-6-8-10-13/h13H,3-11,17H2,1-2H3,(H,18,19,20)
InChIKeyXOZBOMMRBJCUJW-UHFFFAOYSA-N
XLogP3.68
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.68
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 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine?
The IUPAC name of 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine (CID 82455497) is 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine?
The canonical SMILES for 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine is CCCCOc1nc(C)nc(NC2CCCCCC2)c1N.
What is the InChIKey of 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine?
The InChIKey is XOZBOMMRBJCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-3-4-11-21-16-14(17)15(18-12(2)19-16)20-13-9-7-5-6-8-10-13/h13H,3-11,17H2,1-2H3,(H,18,19,20).
What are the key properties of 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine?
6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine has a molecular weight of 292.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-N-cycloheptyl-2-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 82455497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).