1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine

C13H21N3O — CID 64550005

IUPAC1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine
SMILESCc1nccc(OCC2(N)CCCCCC2)n1
InChIInChI=1S/C13H21N3O/c1-11-15-9-6-12(16-11)17-10-13(14)7-4-2-3-5-8-13/h6,9H,2-5,7-8,10,14H2,1H3
InChIKeySKQLAXMTXILFQQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.22
Rot. Bonds3

About 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine

1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine (PubChem CID 64550005) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine
PubChem CID64550005
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine
SMILESCc1nccc(OCC2(N)CCCCCC2)n1
InChIInChI=1S/C13H21N3O/c1-11-15-9-6-12(16-11)17-10-13(14)7-4-2-3-5-8-13/h6,9H,2-5,7-8,10,14H2,1H3
InChIKeySKQLAXMTXILFQQ-UHFFFAOYSA-N
XLogP2.22
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine (CID 64550005) is 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine is Cc1nccc(OCC2(N)CCCCCC2)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine?
The InChIKey is SKQLAXMTXILFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11-15-9-6-12(16-11)17-10-13(14)7-4-2-3-5-8-13/h6,9H,2-5,7-8,10,14H2,1H3.
What are the key properties of 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine?
1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)oxymethyl]cycloheptan-1-amine is sourced from PubChem (CID 64550005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).