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

C79H148N8O3 — CID 135999802

IUPAC1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
SMILESC=C1C=C(CCCCCCCCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCCCC)cc(=O)[nH]2)N1
InChIInChI=1S/C79H148N8O3/c1-6-10-14-18-22-26-28-30-32-34-38-48-56-64-73-68-70(5)82-76(83-73)86-78(89)80-66-58-50-42-40-46-54-62-71(60-52-44-36-24-20-16-12-8-3)72(61-53-45-37-25-21-17-13-9-4)63-55-47-41-43-51-59-67-81-79(90)87-77-84-74(69-75(88)85-77)65-57-49-39-35-33-31-29-27-23-19-15-11-7-2/h68-69,71-72H,5-67H2,1-4H3,(H3,80,82,83,86,89)(H3,81,84,85,87,88,90)
InChIKeyFAJGSEOWZNCWKQ-UHFFFAOYSA-N
MW1258.11 g/mol
LogP24.42
Rot. Bonds66

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

1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea (PubChem CID 135999802) has the molecular formula C79H148N8O3 and a molecular weight of 1258.11 g/mol. Its IUPAC name is 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
PubChem CID135999802
Molecular FormulaC79H148N8O3
Molecular Weight1258.11 g/mol
Exact Mass1257.17
IUPAC Name1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
SMILESC=C1C=C(CCCCCCCCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCCCC)cc(=O)[nH]2)N1
InChIInChI=1S/C79H148N8O3/c1-6-10-14-18-22-26-28-30-32-34-38-48-56-64-73-68-70(5)82-76(83-73)86-78(89)80-66-58-50-42-40-46-54-62-71(60-52-44-36-24-20-16-12-8-3)72(61-53-45-37-25-21-17-13-9-4)63-55-47-41-43-51-59-67-81-79(90)87-77-84-74(69-75(88)85-77)65-57-49-39-35-33-31-29-27-23-19-15-11-7-2/h68-69,71-72H,5-67H2,1-4H3,(H3,80,82,83,86,89)(H3,81,84,85,87,88,90)
InChIKeyFAJGSEOWZNCWKQ-UHFFFAOYSA-N
XLogP24.42
TPSA152.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.11
LogP ≤ 524.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea (CID 135999802) is 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea is C=C1C=C(CCCCCCCCCCCCCCC)N=C(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCCCC)cc(=O)[nH]2)N1.
What is the InChIKey of 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea?
The InChIKey is FAJGSEOWZNCWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H148N8O3/c1-6-10-14-18-22-26-28-30-32-34-38-48-56-64-73-68-70(5)82-76(83-73)86-78(89)80-66-58-50-42-40-46-54-62-71(60-52-44-36-24-20-16-12-8-3)72(61-53-45-37-25-21-17-13-9-4)63-55-47-41-43-51-59-67-81-79(90)87-77-84-74(69-75(88)85-77)65-57-49-39-35-33-31-29-27-23-19-15-11-7-2/h68-69,71-72H,5-67H2,1-4H3,(H3,80,82,83,86,89)(H3,81,84,85,87,88,90).
What are the key properties of 1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea?
1-[9-decyl-10-[8-[(6-methylidene-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea has a molecular weight of 1258.11 g/mol, XLogP of 24.42, 66 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-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135999802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).