1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea

C14H24N4O2 — CID 137032913

IUPAC1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCNC(=O)Nc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O2/c1-4-5-6-7-8-15-14(20)18-13-16-11(10(2)3)9-12(19)17-13/h9-10H,4-8H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyZNRFKBZHSBJFML-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.60
Rot. Bonds7

About 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea

1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea (PubChem CID 137032913) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
PubChem CID137032913
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCNC(=O)Nc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O2/c1-4-5-6-7-8-15-14(20)18-13-16-11(10(2)3)9-12(19)17-13/h9-10H,4-8H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyZNRFKBZHSBJFML-UHFFFAOYSA-N
XLogP2.60
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.60
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-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea (CID 137032913) is 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea is CCCCCCNC(=O)Nc1nc(C(C)C)cc(=O)[nH]1.
What is the InChIKey of 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The InChIKey is ZNRFKBZHSBJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-4-5-6-7-8-15-14(20)18-13-16-11(10(2)3)9-12(19)17-13/h9-10H,4-8H2,1-3H3,(H3,15,16,17,18,19,20).
What are the key properties of 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea has a molecular weight of 280.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 137032913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).