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

C16H18N2O4 — CID 136743687

IUPAC2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1ccc(C)c(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)c1
InChIInChI=1S/C16H18N2O4/c1-9-4-5-10(2)13(6-9)22-8-14-17-11(3)12(7-15(19)20)16(21)18-14/h4-6H,7-8H2,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyRDLJYNFRZBVZJB-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.90
Rot. Bonds5

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

2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136743687) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136743687
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1ccc(C)c(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)c1
InChIInChI=1S/C16H18N2O4/c1-9-4-5-10(2)13(6-9)22-8-14-17-11(3)12(7-15(19)20)16(21)18-14/h4-6H,7-8H2,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyRDLJYNFRZBVZJB-UHFFFAOYSA-N
XLogP1.90
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136743687) is 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1ccc(C)c(OCc2nc(C)c(CC(=O)O)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is RDLJYNFRZBVZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-4-5-10(2)13(6-9)22-8-14-17-11(3)12(7-15(19)20)16(21)18-14/h4-6H,7-8H2,1-3H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136743687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).