4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine

C19H34N4 — CID 66904228

IUPAC4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine
SMILESCCCCCCCCN(C)c1nccc(N2CCCCCC2)n1
InChIInChI=1S/C19H34N4/c1-3-4-5-6-7-10-15-22(2)19-20-14-13-18(21-19)23-16-11-8-9-12-17-23/h13-14H,3-12,15-17H2,1-2H3
InChIKeyQTYSOOIOMKJBRP-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.65
Rot. Bonds9

About 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine

4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine (PubChem CID 66904228) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine
PubChem CID66904228
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine
SMILESCCCCCCCCN(C)c1nccc(N2CCCCCC2)n1
InChIInChI=1S/C19H34N4/c1-3-4-5-6-7-10-15-22(2)19-20-14-13-18(21-19)23-16-11-8-9-12-17-23/h13-14H,3-12,15-17H2,1-2H3
InChIKeyQTYSOOIOMKJBRP-UHFFFAOYSA-N
XLogP4.65
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine (CID 66904228) is 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine is CCCCCCCCN(C)c1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine?
The InChIKey is QTYSOOIOMKJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4/c1-3-4-5-6-7-10-15-22(2)19-20-14-13-18(21-19)23-16-11-8-9-12-17-23/h13-14H,3-12,15-17H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine?
4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine has a molecular weight of 318.51 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-methyl-N-octylpyrimidin-2-amine is sourced from PubChem (CID 66904228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).