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

C42H74N8O4 — CID 136880658

IUPAC1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C42H74N8O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-33-37(51)47-39(45-35)49-41(53)43-31-27-23-24-28-32-44-42(54)50-40-46-36(34-38(52)48-40)30-26-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54)
InChIKeyRHQXKLJOQYUALU-UHFFFAOYSA-N
MW755.11 g/mol
LogP10.06
Rot. Bonds33

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

1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (PubChem CID 136880658) has the molecular formula C42H74N8O4 and a molecular weight of 755.11 g/mol. Its IUPAC name is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[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-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
PubChem CID136880658
Molecular FormulaC42H74N8O4
Molecular Weight755.11 g/mol
Exact Mass754.58
IUPAC Name1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C42H74N8O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-33-37(51)47-39(45-35)49-41(53)43-31-27-23-24-28-32-44-42(54)50-40-46-36(34-38(52)48-40)30-26-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54)
InChIKeyRHQXKLJOQYUALU-UHFFFAOYSA-N
XLogP10.06
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.11
LogP ≤ 510.06
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-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[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-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea (CID 136880658) is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[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-[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-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is CCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
The InChIKey is RHQXKLJOQYUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N8O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-33-37(51)47-39(45-35)49-41(53)43-31-27-23-24-28-32-44-42(54)50-40-46-36(34-38(52)48-40)30-26-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54).
What are the key properties of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea?
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea has a molecular weight of 755.11 g/mol, XLogP of 10.06, 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-[6-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 136880658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).