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

C11H16N2O3 — CID 28971807

IUPAC5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
SMILESCc1cc(C)n(CCCCC(=O)O)c(=O)n1
InChIInChI=1S/C11H16N2O3/c1-8-7-9(2)13(11(16)12-8)6-4-3-5-10(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJMZBXZIJLBSSIY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds5

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

5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid (PubChem CID 28971807) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
PubChem CID28971807
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
SMILESCc1cc(C)n(CCCCC(=O)O)c(=O)n1
InChIInChI=1S/C11H16N2O3/c1-8-7-9(2)13(11(16)12-8)6-4-3-5-10(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJMZBXZIJLBSSIY-UHFFFAOYSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
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

4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)butanoic acid
CID 6498495
1-(5-Hydroxypentyl)-4,6-dimethyl-2-oxopyrimidine
CID 62228806
6-(4,6-Dimethyl-2-oxo-1(2H)-pyrimidinyl)hexanoic acid
CID 6611232
4-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-YL)-butyric acid hydrochloride
CID 18593179
2-(4,6-Dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
CID 43145184
5-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylpentanoic acid
CID 65255004
5-(5-Bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid
CID 81692445
6-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylhexanoic acid
CID 106714133
(2S)-1-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 131926677

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid?
The IUPAC name of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid (CID 28971807) is 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid is Cc1cc(C)n(CCCCC(=O)O)c(=O)n1.
What is the InChIKey of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid?
The InChIKey is JMZBXZIJLBSSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-7-9(2)13(11(16)12-8)6-4-3-5-10(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid?
5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-2-oxopyrimidin-1-yl)pentanoic acid is sourced from PubChem (CID 28971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).