1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea

C13H22N4O2 — CID 91118207

IUPAC1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C13H22N4O2/c1-2-3-4-5-6-7-9-15-13(19)17-12-14-10-8-11(18)16-12/h8,10H,2-7,9H2,1H3,(H3,14,15,16,17,18,19)
InChIKeySASQNSBOQFZVAH-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.25
Rot. Bonds8

About 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea

1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 91118207) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID91118207
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C13H22N4O2/c1-2-3-4-5-6-7-9-15-13(19)17-12-14-10-8-11(18)16-12/h8,10H,2-7,9H2,1H3,(H3,14,15,16,17,18,19)
InChIKeySASQNSBOQFZVAH-UHFFFAOYSA-N
XLogP2.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
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 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea (CID 91118207) is 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea is CCCCCCCCNC(=O)Nc1nccc(=O)[nH]1.
What is the InChIKey of 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is SASQNSBOQFZVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-2-3-4-5-6-7-9-15-13(19)17-12-14-10-8-11(18)16-12/h8,10H,2-7,9H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea?
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 266.34 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 91118207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).