5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione

C12H20N4O3 — CID 12782103

IUPAC5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIInChI=1S/C12H20N4O3/c1-2-3-4-5-6-7-8-13-10-9(16-19)11(17)15-12(18)14-10/h2-8H2,1H3,(H3,13,14,15,17,18)
InChIKeyYDRCUCXLWRJFJU-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.23
Rot. Bonds9

About 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione

5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione (PubChem CID 12782103) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione
PubChem CID12782103
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIInChI=1S/C12H20N4O3/c1-2-3-4-5-6-7-8-13-10-9(16-19)11(17)15-12(18)14-10/h2-8H2,1H3,(H3,13,14,15,17,18)
InChIKeyYDRCUCXLWRJFJU-UHFFFAOYSA-N
XLogP2.23
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(dodecylamino)-5-nitroso-1H-pyrimidine-2,4-dione
CID 11723775
ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 144935313
6-(nonylamino)-1H-pyrimidine-2,4-dione
CID 146025741
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
6-amino-1-hexyl-5-nitrosopyrimidine-2,4-dione
CID 10331856
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
CID 10409207
5-ethyl-6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
CID 10565219
3-(dodecylamino)-1H-pyrazin-2-one
CID 146198869
6-(dodecylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 12782102
6-chloro-5-hexyl-1H-pyrimidine-2,4-dione
CID 23648511
6-[(4-amino-5-nitroso-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 135538028
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595

Frequently Asked Questions

What is the IUPAC name of 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione (CID 12782103) is 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione is CCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O.
What is the InChIKey of 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is YDRCUCXLWRJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-3-4-5-6-7-8-13-10-9(16-19)11(17)15-12(18)14-10/h2-8H2,1H3,(H3,13,14,15,17,18).
What are the key properties of 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione?
5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 268.32 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroso-6-(octylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 12782103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).