2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid

C13H20N2O3 — CID 43145184

IUPAC2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
SMILESCCCCCn1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-6-7-15-10(3)11(8-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17)
InChIKeyGBWOQVIJEWJQRW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.68
Rot. Bonds6

About 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid

2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid (PubChem CID 43145184) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
PubChem CID43145184
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid
SMILESCCCCCn1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C13H20N2O3/c1-4-5-6-7-15-10(3)11(8-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17)
InChIKeyGBWOQVIJEWJQRW-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.68
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-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 62097253
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227243
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
2-[4,6-Diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 79219323
2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933296
2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]acetic acid
CID 105933301
2-[4,6-Dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
CID 106295254
2-[4,6-Dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]acetic acid
CID 106295256
2-[1-(2,2-Difluoroethyl)-4,6-diethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113303969
2-[1-(2,2-Difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 113303971

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid (CID 43145184) is 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid is CCCCCn1c(C)c(CC(=O)O)c(C)nc1=O.
What is the InChIKey of 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid?
The InChIKey is GBWOQVIJEWJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-6-7-15-10(3)11(8-12(16)17)9(2)14-13(15)18/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid?
2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)acetic acid is sourced from PubChem (CID 43145184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).