2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid

C23H40N2O4 — CID 139935321

IUPAC2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22(27)28)25-18-19(2)21(26)24-23(25)29/h18,20H,3-17H2,1-2H3,(H,27,28)(H,24,26,29)
InChIKeyAAMHBHRGOMACIN-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.34
Rot. Bonds17

About 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid

2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid (PubChem CID 139935321) has the molecular formula C23H40N2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid.

Molecular Properties

Compound Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid
PubChem CID139935321
Molecular FormulaC23H40N2O4
Molecular Weight408.58 g/mol
Exact Mass408.30
IUPAC Name2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22(27)28)25-18-19(2)21(26)24-23(25)29/h18,20H,3-17H2,1-2H3,(H,27,28)(H,24,26,29)
InChIKeyAAMHBHRGOMACIN-UHFFFAOYSA-N
XLogP5.34
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.34
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

2-[[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetic acid
CID 12184775
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 65563145
2-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 70286731
2-(6-Hydroxy-2,4-dioxopyrimidin-1-yl)pentadecanoic acid
CID 91189242
5-methyl-1H-pyrimidine-2,4-dione;octadecanoic acid
CID 161078720
(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 15518557
2-Amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 21588566
Methyl 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217829
Sodium 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoate
CID 46217830
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
CID 46217831
2-(5-Ethyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 83037932

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid?
The IUPAC name of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid (CID 139935321) is 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid.
What is the SMILES notation for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid?
The canonical SMILES for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid?
The InChIKey is AAMHBHRGOMACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22(27)28)25-18-19(2)21(26)24-23(25)29/h18,20H,3-17H2,1-2H3,(H,27,28)(H,24,26,29).
What are the key properties of 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid?
2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.34, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,4-dioxopyrimidin-1-yl)octadecanoic acid is sourced from PubChem (CID 139935321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).