1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea

C14H24N4O2 — CID 135698173

IUPAC1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCc1cc(=O)[nH]c(NC(=O)NCCCC)n1
InChIInChI=1S/C14H24N4O2/c1-3-5-7-8-11-10-12(19)17-13(16-11)18-14(20)15-9-6-4-2/h10H,3-9H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyBEEDMVHUFACCLH-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.42
Rot. Bonds8

About 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea

1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea (PubChem CID 135698173) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
PubChem CID135698173
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCc1cc(=O)[nH]c(NC(=O)NCCCC)n1
InChIInChI=1S/C14H24N4O2/c1-3-5-7-8-11-10-12(19)17-13(16-11)18-14(20)15-9-6-4-2/h10H,3-9H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyBEEDMVHUFACCLH-UHFFFAOYSA-N
XLogP2.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.42
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-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea (CID 135698173) is 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea is CCCCCc1cc(=O)[nH]c(NC(=O)NCCCC)n1.
What is the InChIKey of 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea?
The InChIKey is BEEDMVHUFACCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-5-7-8-11-10-12(19)17-13(16-11)18-14(20)15-9-6-4-2/h10H,3-9H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea?
1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea has a molecular weight of 280.37 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135698173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).