1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea

C17H30N4O2 — CID 69279283

IUPAC1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea
SMILESCCCCCCNC(=O)Nc1ccnc(=O)n1CCCCCC
InChIInChI=1S/C17H30N4O2/c1-3-5-7-9-12-18-16(22)20-15-11-13-19-17(23)21(15)14-10-8-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H2,18,20,22)
InChIKeyQUSULSVLLAEQLV-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.53
Rot. Bonds11

About 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea

1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea (PubChem CID 69279283) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea
PubChem CID69279283
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea
SMILESCCCCCCNC(=O)Nc1ccnc(=O)n1CCCCCC
InChIInChI=1S/C17H30N4O2/c1-3-5-7-9-12-18-16(22)20-15-11-13-19-17(23)21(15)14-10-8-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H2,18,20,22)
InChIKeyQUSULSVLLAEQLV-UHFFFAOYSA-N
XLogP3.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hexyl-2-oxopyrimidin-4-yl)urea?
The IUPAC name of 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea (CID 69279283) is 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea.
What is the SMILES notation for 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea?
The canonical SMILES for 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea is CCCCCCNC(=O)Nc1ccnc(=O)n1CCCCCC.
What is the InChIKey of 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea?
The InChIKey is QUSULSVLLAEQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-3-5-7-9-12-18-16(22)20-15-11-13-19-17(23)21(15)14-10-8-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H2,18,20,22).
What are the key properties of 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea?
1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea has a molecular weight of 322.45 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(3-hexyl-2-oxopyrimidin-4-yl)urea is sourced from PubChem (CID 69279283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).