1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C18H31IN4O2 — CID 137091467

IUPAC1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C18H31IN4O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-18(25)23-17-21-14(2)15(19)16(24)22-17/h3-13H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyIRSIVNVDHGBHRZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.73
Rot. Bonds12

About 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 137091467) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID137091467
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(C)c(I)c(=O)[nH]1
InChIInChI=1S/C18H31IN4O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-18(25)23-17-21-14(2)15(19)16(24)22-17/h3-13H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyIRSIVNVDHGBHRZ-UHFFFAOYSA-N
XLogP4.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207
1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
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-pentyl-3-(6-sulfonyl-1H-pyrimidin-2-yl)urea
CID 88616556
1-butyl-3-octylurea
CID 17269600
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
1-propyl-3-tridecylurea
CID 10934987
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 137091467) is 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is CCCCCCCCCCCCNC(=O)Nc1nc(C)c(I)c(=O)[nH]1.
What is the InChIKey of 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is IRSIVNVDHGBHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31IN4O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-18(25)23-17-21-14(2)15(19)16(24)22-17/h3-13H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 462.38 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(5-iodo-4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 137091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).