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

C45H80N8O4 — CID 136763045

IUPAC1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C45H80N8O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-37-32-39(54)50-41(48-37)52-43(56)46-31-30-45(4,5)34-36(3)35-47-44(57)53-42-49-38(33-40(55)51-42)29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,36H,6-31,34-35H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57)
InChIKeyFLCLNBHRIOGMHF-UHFFFAOYSA-N
MW797.19 g/mol
LogP10.95
Rot. Bonds33

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

1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 136763045) has the molecular formula C45H80N8O4 and a molecular weight of 797.19 g/mol. Its IUPAC name is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID136763045
Molecular FormulaC45H80N8O4
Molecular Weight797.19 g/mol
Exact Mass796.63
IUPAC Name1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C45H80N8O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-37-32-39(54)50-41(48-37)52-43(56)46-31-30-45(4,5)34-36(3)35-47-44(57)53-42-49-38(33-40(55)51-42)29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,36H,6-31,34-35H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57)
InChIKeyFLCLNBHRIOGMHF-UHFFFAOYSA-N
XLogP10.95
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.19
LogP ≤ 510.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 136763045) is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is CCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is FLCLNBHRIOGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N8O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-37-32-39(54)50-41(48-37)52-43(56)46-31-30-45(4,5)34-36(3)35-47-44(57)53-42-49-38(33-40(55)51-42)29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,36H,6-31,34-35H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57).
What are the key properties of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 797.19 g/mol, XLogP of 10.95, 33 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[2,4,4-trimethyl-6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 136763045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).