1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea

C17H30N4O3 — CID 68972726

IUPAC1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea
SMILESCCCCCCNC(=O)Nc1ccn(CCCCCCO)c(=O)n1
InChIInChI=1S/C17H30N4O3/c1-2-3-4-7-11-18-16(23)19-15-10-13-21(17(24)20-15)12-8-5-6-9-14-22/h10,13,22H,2-9,11-12,14H2,1H3,(H2,18,19,20,23,24)
InChIKeyGAYKPFVALGQRFV-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.50
Rot. Bonds12

About 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea

1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea (PubChem CID 68972726) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea
PubChem CID68972726
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea
SMILESCCCCCCNC(=O)Nc1ccn(CCCCCCO)c(=O)n1
InChIInChI=1S/C17H30N4O3/c1-2-3-4-7-11-18-16(23)19-15-10-13-21(17(24)20-15)12-8-5-6-9-14-22/h10,13,22H,2-9,11-12,14H2,1H3,(H2,18,19,20,23,24)
InChIKeyGAYKPFVALGQRFV-UHFFFAOYSA-N
XLogP2.50
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea?
The IUPAC name of 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea (CID 68972726) is 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea.
What is the SMILES notation for 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea?
The canonical SMILES for 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea is CCCCCCNC(=O)Nc1ccn(CCCCCCO)c(=O)n1.
What is the InChIKey of 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea?
The InChIKey is GAYKPFVALGQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-2-3-4-7-11-18-16(23)19-15-10-13-21(17(24)20-15)12-8-5-6-9-14-22/h10,13,22H,2-9,11-12,14H2,1H3,(H2,18,19,20,23,24).
What are the key properties of 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea?
1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[1-(6-hydroxyhexyl)-2-oxopyrimidin-4-yl]urea is sourced from PubChem (CID 68972726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).