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

C78H146N8O4 — CID 135999803

IUPAC1-[9-decyl-10-[8-[(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C78H146N8O4/c1-5-9-13-17-21-25-27-29-31-33-37-47-55-63-71-67-73(87)83-75(81-71)85-77(89)79-65-57-49-41-39-45-53-61-69(59-51-43-35-23-19-15-11-7-3)70(60-52-44-36-24-20-16-12-8-4)62-54-46-40-42-50-58-66-80-78(90)86-76-82-72(68-74(88)84-76)64-56-48-38-34-32-30-28-26-22-18-14-10-6-2/h67-70H,5-66H2,1-4H3,(H3,79,81,83,85,87,89)(H3,80,82,84,86,88,90)
InChIKeyKBVHLJCZYKSGTB-UHFFFAOYSA-N
MW1260.08 g/mol
LogP23.82
Rot. Bonds67

About 1-[9-decyl-10-[8-[(6-oxo-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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea (PubChem CID 135999803) has the molecular formula C78H146N8O4 and a molecular weight of 1260.08 g/mol. Its IUPAC name is 1-[9-decyl-10-[8-[(6-oxo-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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
PubChem CID135999803
Molecular FormulaC78H146N8O4
Molecular Weight1260.08 g/mol
Exact Mass1259.15
IUPAC Name1-[9-decyl-10-[8-[(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCCCC(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C78H146N8O4/c1-5-9-13-17-21-25-27-29-31-33-37-47-55-63-71-67-73(87)83-75(81-71)85-77(89)79-65-57-49-41-39-45-53-61-69(59-51-43-35-23-19-15-11-7-3)70(60-52-44-36-24-20-16-12-8-4)62-54-46-40-42-50-58-66-80-78(90)86-76-82-72(68-74(88)84-76)64-56-48-38-34-32-30-28-26-22-18-14-10-6-2/h67-70H,5-66H2,1-4H3,(H3,79,81,83,85,87,89)(H3,80,82,84,86,88,90)
InChIKeyKBVHLJCZYKSGTB-UHFFFAOYSA-N
XLogP23.82
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds67
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.08
LogP ≤ 523.82
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-oxo-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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea (CID 135999803) is 1-[9-decyl-10-[8-[(6-oxo-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-oxo-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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea is CCCCCCCCCCCCCCCc1cc(=O)[nH]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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea?
The InChIKey is KBVHLJCZYKSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H146N8O4/c1-5-9-13-17-21-25-27-29-31-33-37-47-55-63-71-67-73(87)83-75(81-71)85-77(89)79-65-57-49-41-39-45-53-61-69(59-51-43-35-23-19-15-11-7-3)70(60-52-44-36-24-20-16-12-8-4)62-54-46-40-42-50-58-66-80-78(90)86-76-82-72(68-74(88)84-76)64-56-48-38-34-32-30-28-26-22-18-14-10-6-2/h67-70H,5-66H2,1-4H3,(H3,79,81,83,85,87,89)(H3,80,82,84,86,88,90).
What are the key properties of 1-[9-decyl-10-[8-[(6-oxo-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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea has a molecular weight of 1260.08 g/mol, XLogP of 23.82, 67 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-oxo-4-pentadecyl-1H-pyrimidin-2-yl)carbamoylamino]octyl]icosyl]-3-(6-oxo-4-pentadecyl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135999803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).