1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea

C11H18N4O2 — CID 135698172

IUPAC1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H18N4O2/c1-3-4-5-6-12-11(17)15-10-13-8(2)7-9(16)14-10/h7H,3-6H2,1-2H3,(H3,12,13,14,15,16,17)
InChIKeyLYNMOUZASJRMDF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.39
Rot. Bonds5

About 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea (PubChem CID 135698172) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea.

Molecular Properties

Compound Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
PubChem CID135698172
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H18N4O2/c1-3-4-5-6-12-11(17)15-10-13-8(2)7-9(16)14-10/h7H,3-6H2,1-2H3,(H3,12,13,14,15,16,17)
InChIKeyLYNMOUZASJRMDF-UHFFFAOYSA-N
XLogP1.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.39
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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea (CID 135698172) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea.
What is the SMILES notation for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The canonical SMILES for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea is CCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The InChIKey is LYNMOUZASJRMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-4-5-6-12-11(17)15-10-13-8(2)7-9(16)14-10/h7H,3-6H2,1-2H3,(H3,12,13,14,15,16,17).
What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea has a molecular weight of 238.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea is sourced from PubChem (CID 135698172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).