2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C12H18N2O4 — CID 136983294

IUPAC2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCOC(C)(C)c1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-5-18-12(3,4)11-13-7(2)8(6-9(15)16)10(17)14-11/h5-6H2,1-4H3,(H,15,16)(H,13,14,17)
InChIKeyZMUMNWWMDFEOSM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136983294) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136983294
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCOC(C)(C)c1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-5-18-12(3,4)11-13-7(2)8(6-9(15)16)10(17)14-11/h5-6H2,1-4H3,(H,15,16)(H,13,14,17)
InChIKeyZMUMNWWMDFEOSM-UHFFFAOYSA-N
XLogP0.98
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890469
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890470
ethyl 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 136451664
[2-(2-Methoxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
CID 135907640
2-(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 135970689
2-[4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 135973734
2-[2-(1-ethoxyethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135995655
2-[2-(methoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136140581
2-(1-ethoxyethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219405
methyl 5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 136220239
2-[2-(ethoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136233882
2-(ethoxymethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136233888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136983294) is 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is CCOC(C)(C)c1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is ZMUMNWWMDFEOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-18-12(3,4)11-13-7(2)8(6-9(15)16)10(17)14-11/h5-6H2,1-4H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).