1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea

C22H40N4O2 — CID 135994934

IUPAC1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(N(CCCC)C(N)=O)n1
InChIInChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-18-20(27)25-22(24-19)26(21(23)28)17-6-4-2/h18H,3-17H2,1-2H3,(H2,23,28)(H,24,25,27)
InChIKeyDGSSOCYUNWTQBG-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.31
Rot. Bonds16

About 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea

1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea (PubChem CID 135994934) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea
PubChem CID135994934
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(N(CCCC)C(N)=O)n1
InChIInChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-18-20(27)25-22(24-19)26(21(23)28)17-6-4-2/h18H,3-17H2,1-2H3,(H2,23,28)(H,24,25,27)
InChIKeyDGSSOCYUNWTQBG-UHFFFAOYSA-N
XLogP5.31
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.31
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 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea (CID 135994934) is 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea is CCCCCCCCCCCCCc1cc(=O)[nH]c(N(CCCC)C(N)=O)n1.
What is the InChIKey of 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea?
The InChIKey is DGSSOCYUNWTQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-18-20(27)25-22(24-19)26(21(23)28)17-6-4-2/h18H,3-17H2,1-2H3,(H2,23,28)(H,24,25,27).
What are the key properties of 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea?
1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea has a molecular weight of 392.59 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).