1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile

C22H28N6O4 — CID 3694621

IUPAC1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCCCCCCCCCn2cc(C#N)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4/c23-13-17-15-27(21(31)25-19(17)29)11-9-7-5-3-1-2-4-6-8-10-12-28-16-18(14-24)20(30)26-22(28)32/h15-16H,1-12H2,(H,25,29,31)(H,26,30,32)
InChIKeyGADDJUUFYOMZSO-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.73
Rot. Bonds13

About 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 3694621) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID3694621
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCCCCCCCCCn2cc(C#N)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4/c23-13-17-15-27(21(31)25-19(17)29)11-9-7-5-3-1-2-4-6-8-10-12-28-16-18(14-24)20(30)26-22(28)32/h15-16H,1-12H2,(H,25,29,31)(H,26,30,32)
InChIKeyGADDJUUFYOMZSO-UHFFFAOYSA-N
XLogP1.73
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71654963
1-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239271
5-Methyl-1-octylpyrimidine-2,4(1H,3H)-dione
CID 23274565
Dodecylthymine
CID 65576011
N1-hexylthymine
CID 139198201
1-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 1815248
1-(2-(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 1815358
1-Nonyl-2,4-dioxopyrimidine-5-carbonitrile
CID 1815362
1-Hexyl-2,4-dioxopyrimidine-5-carbonitrile
CID 1815363
1-[3-[3-(5-Cyano-2,4-dioxopyrimidin-1-yl)propyl-methylamino]propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 3676738
1-[7-(5-Cyano-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)heptyl]-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 4194427
5-Methyl-1-octadecylpyrimidine-2,4-dione
CID 9951731

Frequently Asked Questions

What is the IUPAC name of 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 3694621) is 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCCCCCCCCCCCn2cc(C#N)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GADDJUUFYOMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c23-13-17-15-27(21(31)25-19(17)29)11-9-7-5-3-1-2-4-6-8-10-12-28-16-18(14-24)20(30)26-22(28)32/h15-16H,1-12H2,(H,25,29,31)(H,26,30,32).
What are the key properties of 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 440.50 g/mol, XLogP of 1.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(5-cyano-2,4-dioxopyrimidin-1-yl)dodecyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 3694621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).