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

C16H16N2O5 — CID 136743699

IUPAC2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCC(=O)c1ccc(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N2O5/c1-9-13(7-15(20)21)16(22)18-14(17-9)8-23-12-5-3-11(4-6-12)10(2)19/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyVKJFLKKGSPNBDC-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.49
Rot. Bonds6

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

2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136743699) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136743699
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCC(=O)c1ccc(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N2O5/c1-9-13(7-15(20)21)16(22)18-14(17-9)8-23-12-5-3-11(4-6-12)10(2)19/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyVKJFLKKGSPNBDC-UHFFFAOYSA-N
XLogP1.49
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743690
2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743687
5-ethyl-4-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 63612447
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113223262
2-(4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 135767357
2-[4-[(4-amino-5-carbamoyl-1H-imidazol-2-yl)methoxy]phenyl]acetic acid
CID 68871552
2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135970714
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136743699) is 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is CC(=O)c1ccc(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is VKJFLKKGSPNBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-9-13(7-15(20)21)16(22)18-14(17-9)8-23-12-5-3-11(4-6-12)10(2)19/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22).
What are the key properties of 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 316.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136743699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).