1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea

C38H66N8O4 — CID 136883553

IUPAC1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C38H66N8O4/c1-3-5-7-9-11-13-15-17-21-25-31-29-33(47)43-35(41-31)45-37(49)39-27-23-19-20-24-28-40-38(50)46-36-42-32(30-34(48)44-36)26-22-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKeyLUDWMPJQIUVMMK-UHFFFAOYSA-N
MW699.00 g/mol
LogP8.50
Rot. Bonds29

About 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea

1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 136883553) has the molecular formula C38H66N8O4 and a molecular weight of 699.00 g/mol. Its IUPAC name is 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID136883553
Molecular FormulaC38H66N8O4
Molecular Weight699.00 g/mol
Exact Mass698.52
IUPAC Name1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C38H66N8O4/c1-3-5-7-9-11-13-15-17-21-25-31-29-33(47)43-35(41-31)45-37(49)39-27-23-19-20-24-28-40-38(50)46-36-42-32(30-34(48)44-36)26-22-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKeyLUDWMPJQIUVMMK-UHFFFAOYSA-N
XLogP8.50
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 58.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 136883553) is 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is CCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCC)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is LUDWMPJQIUVMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N8O4/c1-3-5-7-9-11-13-15-17-21-25-31-29-33(47)43-35(41-31)45-37(49)39-27-23-19-20-24-28-40-38(50)46-36-42-32(30-34(48)44-36)26-22-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3,(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50).
What are the key properties of 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 699.00 g/mol, XLogP of 8.50, 29 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 136883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).