dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C17H28N2O4 — CID 3024315

IUPACdodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C17H28N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(21)14-13-15(20)19-17(22)18-14/h13H,2-12H2,1H3,(H2,18,19,20,22)
InChIKeyVDRNRWULSNOIRB-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.14
Rot. Bonds12

About dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 3024315) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namedodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID3024315
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namedodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C17H28N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(21)14-13-15(20)19-17(22)18-14/h13H,2-12H2,1H3,(H2,18,19,20,22)
InChIKeyVDRNRWULSNOIRB-UHFFFAOYSA-N
XLogP3.14
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Orotic acid butyl ester
CID 73015
Hexyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 70521246
Ethyl orotate
CID 549450
Octyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 3086279
Hexyl 5-amino-2,6-dihydroxy-4-pyrimidinecarboxylate
CID 387520
Hexadecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 216233
heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 14407296
Decyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 14407298
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid propyl ester
CID 23273875
Pentyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274331
nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 14407297
octyl 2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylate
CID 87605504

Frequently Asked Questions

What is the IUPAC name of dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 3024315) is dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is VDRNRWULSNOIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(21)14-13-15(20)19-17(22)18-14/h13H,2-12H2,1H3,(H2,18,19,20,22).
What are the key properties of dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 3024315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).