2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid

C16H26N2O3 — CID 61478439

IUPAC2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid
SMILESCCCCCCC(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C16H26N2O3/c1-5-6-7-8-9-11(2)18-13(4)14(10-15(19)20)12(3)17-16(18)21/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyJDMMXOUNOVILAG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.02
Rot. Bonds8

About 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid

2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid (PubChem CID 61478439) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid
PubChem CID61478439
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid
SMILESCCCCCCC(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C16H26N2O3/c1-5-6-7-8-9-11(2)18-13(4)14(10-15(19)20)12(3)17-16(18)21/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyJDMMXOUNOVILAG-UHFFFAOYSA-N
XLogP3.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.02
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

2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
CID 113471957
2-[1-(2-ethoxypropyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113478079
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 65293363
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544
2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336633
2-[4,6-dimethyl-1-[(4-methylcyclohexyl)methyl]-2-oxopyrimidin-5-yl]acetic acid
CID 63243997
2-[4,6-dimethyl-2-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrimidin-5-yl]acetic acid
CID 62992897
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398
2-(4,6-diethyl-1-hexan-3-yl-2-oxopyrimidin-5-yl)acetic acid
CID 79219975
ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
CID 83233445
3-hydroxyoctadecanoic acid
CID 158545826

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid (CID 61478439) is 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid is CCCCCCC(C)n1c(C)c(CC(=O)O)c(C)nc1=O.
What is the InChIKey of 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid?
The InChIKey is JDMMXOUNOVILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-7-8-9-11(2)18-13(4)14(10-15(19)20)12(3)17-16(18)21/h11H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid?
2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid has a molecular weight of 294.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid is sourced from PubChem (CID 61478439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).