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

C10H16N4O2 — CID 20768403

IUPAC1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C10H16N4O2/c1-2-3-4-6-12-10(16)14-9-11-7-5-8(15)13-9/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15,16)
InChIKeyNJZFXCJLDSMUGT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.08
Rot. Bonds5

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

1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea (PubChem CID 20768403) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea.

Molecular Properties

Compound Name1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
PubChem CID20768403
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1nccc(=O)[nH]1
InChIInChI=1S/C10H16N4O2/c1-2-3-4-6-12-10(16)14-9-11-7-5-8(15)13-9/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15,16)
InChIKeyNJZFXCJLDSMUGT-UHFFFAOYSA-N
XLogP1.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.08
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-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The IUPAC name of 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea (CID 20768403) is 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea.
What is the SMILES notation for 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The canonical SMILES for 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea is CCCCCNC(=O)Nc1nccc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
The InChIKey is NJZFXCJLDSMUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-2-3-4-6-12-10(16)14-9-11-7-5-8(15)13-9/h5,7H,2-4,6H2,1H3,(H3,11,12,13,14,15,16).
What are the key properties of 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea?
1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea has a molecular weight of 224.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyrimidin-2-yl)-3-pentylurea is sourced from PubChem (CID 20768403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).