4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine

C13H22N4 — CID 80786651

IUPAC4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NC2CCCCCCC2)n1
InChIInChI=1S/C13H22N4/c1-10-15-12(14)9-13(16-10)17-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H3,14,15,16,17)
InChIKeyKFHQYATXIBQMDJ-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.89
Rot. Bonds2

About 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine

4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine (PubChem CID 80786651) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine
PubChem CID80786651
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NC2CCCCCCC2)n1
InChIInChI=1S/C13H22N4/c1-10-15-12(14)9-13(16-10)17-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H3,14,15,16,17)
InChIKeyKFHQYATXIBQMDJ-UHFFFAOYSA-N
XLogP2.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine (CID 80786651) is 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine is Cc1nc(N)cc(NC2CCCCCCC2)n1.
What is the InChIKey of 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is KFHQYATXIBQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10-15-12(14)9-13(16-10)17-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine?
4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 234.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclooctyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80786651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).