1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea

C10H16N4O3S — CID 88616556

IUPAC1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCNC(=O)Nc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C10H16N4O3S/c1-2-3-4-6-12-10(15)14-9-11-7-5-8(13-9)18(16)17/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15)
InChIKeyMIJKQGOTDKTKCG-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.13
Rot. Bonds5

About 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea

1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea (PubChem CID 88616556) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea
PubChem CID88616556
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCNC(=O)Nc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C10H16N4O3S/c1-2-3-4-6-12-10(15)14-9-11-7-5-8(13-9)18(16)17/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15)
InChIKeyMIJKQGOTDKTKCG-UHFFFAOYSA-N
XLogP1.13
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea (CID 88616556) is 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea is CCCCCNC(=O)Nc1nccc(=S(=O)=O)[nH]1.
What is the InChIKey of 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea?
The InChIKey is MIJKQGOTDKTKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-2-3-4-6-12-10(15)14-9-11-7-5-8(13-9)18(16)17/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15).
What are the key properties of 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea?
1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea has a molecular weight of 272.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 88616556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).