1-octyl-2,4-dioxopyrimidine-5-carbonitrile

C13H19N3O2 — CID 115565221

IUPAC1-octyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCCCCCCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-2-3-4-5-6-7-8-16-10-11(9-14)12(17)15-13(16)18/h10H,2-8H2,1H3,(H,15,17,18)
InChIKeySKOSPECNAWNFPO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.77
Rot. Bonds7

About 1-octyl-2,4-dioxopyrimidine-5-carbonitrile

1-octyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 115565221) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-octyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-octyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID115565221
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-octyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCCCCCCCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-2-3-4-5-6-7-8-16-10-11(9-14)12(17)15-13(16)18/h10H,2-8H2,1H3,(H,15,17,18)
InChIKeySKOSPECNAWNFPO-UHFFFAOYSA-N
XLogP1.77
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695
3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanamide
CID 79874209
5-iodo-1-pentylpyrimidine-2,4-dione
CID 79784699
5-(2,2-dibromoacetyl)-1-nonylpyrimidine-2,4-dione
CID 56691439
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875575
1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 106248127
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
CID 47058721

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-octyl-2,4-dioxopyrimidine-5-carbonitrile (CID 115565221) is 1-octyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-octyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-octyl-2,4-dioxopyrimidine-5-carbonitrile is CCCCCCCCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-octyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SKOSPECNAWNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-4-5-6-7-8-16-10-11(9-14)12(17)15-13(16)18/h10H,2-8H2,1H3,(H,15,17,18).
What are the key properties of 1-octyl-2,4-dioxopyrimidine-5-carbonitrile?
1-octyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 115565221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).