1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea

C48H86N8O4 — CID 136805485

IUPAC1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C48H86N8O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-39-43(57)53-45(51-41)55-47(59)49-37-33-29-25-21-17-18-22-26-30-34-38-50-48(60)56-46-52-42(40-44(58)54-46)36-32-28-24-20-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)
InChIKeyUHGQVWRXGYXCKL-UHFFFAOYSA-N
MW839.27 g/mol
LogP12.40
Rot. Bonds39

About 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea

1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea (PubChem CID 136805485) has the molecular formula C48H86N8O4 and a molecular weight of 839.27 g/mol. Its IUPAC name is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea.

Molecular Properties

Compound Name1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
PubChem CID136805485
Molecular FormulaC48H86N8O4
Molecular Weight839.27 g/mol
Exact Mass838.68
IUPAC Name1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
SMILESCCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1
InChIInChI=1S/C48H86N8O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-39-43(57)53-45(51-41)55-47(59)49-37-33-29-25-21-17-18-22-26-30-34-38-50-48(60)56-46-52-42(40-44(58)54-46)36-32-28-24-20-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)
InChIKeyUHGQVWRXGYXCKL-UHFFFAOYSA-N
XLogP12.40
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.27
LogP ≤ 512.40
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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Related Compounds

1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553
1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 136690830
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207
1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 137091467
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
2-amino-4-hexyl-1H-pyrimidin-6-one
CID 156874763
N-[6-oxo-4-(4-phenylbutyl)-1H-pyrimidin-2-yl]acetamide
CID 135483277
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
4-butyl-2-(4-hydroxyanilino)-1H-pyrimidin-6-one
CID 136780144
6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
CID 137141108

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea?
The IUPAC name of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea (CID 136805485) is 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea.
What is the SMILES notation for 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea?
The canonical SMILES for 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea is CCCCCCCCCCCCCc1cc(=O)[nH]c(NC(=O)NCCCCCCCCCCCCNC(=O)Nc2nc(CCCCCCCCCCCCC)cc(=O)[nH]2)n1.
What is the InChIKey of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea?
The InChIKey is UHGQVWRXGYXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86N8O4/c1-3-5-7-9-11-13-15-19-23-27-31-35-41-39-43(57)53-45(51-41)55-47(59)49-37-33-29-25-21-17-18-22-26-30-34-38-50-48(60)56-46-52-42(40-44(58)54-46)36-32-28-24-20-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60).
What are the key properties of 1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea?
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea has a molecular weight of 839.27 g/mol, XLogP of 12.40, 39 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-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea is sourced from PubChem (CID 136805485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).