1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea

C66H122N8O4 — CID 135999798

IUPAC1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCC(CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1
InChIInChI=1S/C66H122N8O4/c1-5-9-13-17-21-25-31-39-47-57(49-41-33-27-29-37-45-53-67-65(77)73-63-69-59(55-61(75)71-63)51-43-35-23-19-15-11-7-3)58(48-40-32-26-22-18-14-10-6-2)50-42-34-28-30-38-46-54-68-66(78)74-64-70-60(56-62(76)72-64)52-44-36-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3,(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78)
InChIKeyUUEOWJPSXSJOJU-UHFFFAOYSA-N
MW1091.75 g/mol
LogP19.14
Rot. Bonds55

About 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 135999798) has the molecular formula C66H122N8O4 and a molecular weight of 1091.75 g/mol. Its IUPAC name is 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID135999798
Molecular FormulaC66H122N8O4
Molecular Weight1091.75 g/mol
Exact Mass1090.96
IUPAC Name1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCC(CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1
InChIInChI=1S/C66H122N8O4/c1-5-9-13-17-21-25-31-39-47-57(49-41-33-27-29-37-45-53-67-65(77)73-63-69-59(55-61(75)71-63)51-43-35-23-19-15-11-7-3)58(48-40-32-26-22-18-14-10-6-2)50-42-34-28-30-38-46-54-68-66(78)74-64-70-60(56-62(76)72-64)52-44-36-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3,(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78)
InChIKeyUUEOWJPSXSJOJU-UHFFFAOYSA-N
XLogP19.14
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.75
LogP ≤ 519.14
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-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 135999798) is 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea is CCCCCCCCCCC(CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc1nc(CCCCCCCCC)cc(=O)[nH]1.
What is the InChIKey of 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is UUEOWJPSXSJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H122N8O4/c1-5-9-13-17-21-25-31-39-47-57(49-41-33-27-29-37-45-53-67-65(77)73-63-69-59(55-61(75)71-63)51-43-35-23-19-15-11-7-3)58(48-40-32-26-22-18-14-10-6-2)50-42-34-28-30-38-46-54-68-66(78)74-64-70-60(56-62(76)72-64)52-44-36-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3,(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78).
What are the key properties of 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 1091.75 g/mol, XLogP of 19.14, 55 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-decyl-10-[8-[(4-nonyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135999798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).