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

C67H124N8O3 — CID 135999801

IUPAC1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESC=C1C=C(CCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCC)cc(=O)[nH]2)N1
InChIInChI=1S/C67H124N8O3/c1-6-10-14-18-22-26-32-40-48-59(50-42-34-28-30-38-46-54-68-66(77)74-64-70-58(5)56-61(71-64)52-44-36-24-20-16-12-8-3)60(49-41-33-27-23-19-15-11-7-2)51-43-35-29-31-39-47-55-69-67(78)75-65-72-62(57-63(76)73-65)53-45-37-25-21-17-13-9-4/h56-57,59-60H,5-55H2,1-4H3,(H3,68,70,71,74,77)(H3,69,72,73,75,76,78)
InChIKeyUAIWDZBRORJSQE-UHFFFAOYSA-N
MW1089.78 g/mol
LogP19.74
Rot. Bonds54

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

1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 135999801) has the molecular formula C67H124N8O3 and a molecular weight of 1089.78 g/mol. Its IUPAC name is 1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-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-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID135999801
Molecular FormulaC67H124N8O3
Molecular Weight1089.78 g/mol
Exact Mass1088.98
IUPAC Name1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESC=C1C=C(CCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCC)cc(=O)[nH]2)N1
InChIInChI=1S/C67H124N8O3/c1-6-10-14-18-22-26-32-40-48-59(50-42-34-28-30-38-46-54-68-66(77)74-64-70-58(5)56-61(71-64)52-44-36-24-20-16-12-8-3)60(49-41-33-27-23-19-15-11-7-2)51-43-35-29-31-39-47-55-69-67(78)75-65-72-62(57-63(76)73-65)53-45-37-25-21-17-13-9-4/h56-57,59-60H,5-55H2,1-4H3,(H3,68,70,71,74,77)(H3,69,72,73,75,76,78)
InChIKeyUAIWDZBRORJSQE-UHFFFAOYSA-N
XLogP19.74
TPSA152.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.78
LogP ≤ 519.74
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-[(6-methylidene-4-nonyl-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-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 135999801) is 1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-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-[(6-methylidene-4-nonyl-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-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea is C=C1C=C(CCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCC)cc(=O)[nH]2)N1.
What is the InChIKey of 1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is UAIWDZBRORJSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H124N8O3/c1-6-10-14-18-22-26-32-40-48-59(50-42-34-28-30-38-46-54-68-66(77)74-64-70-58(5)56-61(71-64)52-44-36-24-20-16-12-8-3)60(49-41-33-27-23-19-15-11-7-2)51-43-35-29-31-39-47-55-69-67(78)75-65-72-62(57-63(76)73-65)53-45-37-25-21-17-13-9-4/h56-57,59-60H,5-55H2,1-4H3,(H3,68,70,71,74,77)(H3,69,72,73,75,76,78).
What are the key properties of 1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[9-decyl-10-[8-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 1089.78 g/mol, XLogP of 19.74, 54 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-[(6-methylidene-4-nonyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(4-nonyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135999801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).