6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione

C13H23N3O2 — CID 146025745

IUPAC6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCN(C)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-16(2)11-10-12(17)15-13(18)14-11/h10H,3-9H2,1-2H3,(H2,14,15,17,18)
InChIKeyLENHIXFSYQFBKO-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.86
Rot. Bonds8

About 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione

6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione (PubChem CID 146025745) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione
PubChem CID146025745
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCN(C)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-16(2)11-10-12(17)15-13(18)14-11/h10H,3-9H2,1-2H3,(H2,14,15,17,18)
InChIKeyLENHIXFSYQFBKO-UHFFFAOYSA-N
XLogP1.86
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione (CID 146025745) is 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione is CCCCCCCCN(C)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione?
The InChIKey is LENHIXFSYQFBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-16(2)11-10-12(17)15-13(18)14-11/h10H,3-9H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione?
6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione has a molecular weight of 253.35 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(octyl)amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 146025745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).