2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid

C13H12N2O3 — CID 94077251

IUPAC2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid
SMILESCc1cccc(-c2cc(OCC(=O)O)ncn2)c1
InChIInChI=1S/C13H12N2O3/c1-9-3-2-4-10(5-9)11-6-12(15-8-14-11)18-7-13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyKYPNMTGFLCOHKN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.92
Rot. Bonds4

About 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid

2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid (PubChem CID 94077251) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid
PubChem CID94077251
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid
SMILESCc1cccc(-c2cc(OCC(=O)O)ncn2)c1
InChIInChI=1S/C13H12N2O3/c1-9-3-2-4-10(5-9)11-6-12(15-8-14-11)18-7-13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyKYPNMTGFLCOHKN-UHFFFAOYSA-N
XLogP1.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid
CID 95926883
4-(4-methoxyphenyl)-6-(3-methylphenyl)pyrimidine
CID 118912795
3-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]benzamide
CID 53021217
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909
2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
CID 56770636
4-but-2-ynoxy-6-phenylpyrimidine
CID 22599792
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-[(4-methylphenyl)methyl]-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021388
ethane;4-(3-methylphenyl)pyrimidine
CID 144572009
ethane;4-(3-methylphenyl)pyrimidine
CID 178100798
N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062063

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid (CID 94077251) is 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid is Cc1cccc(-c2cc(OCC(=O)O)ncn2)c1.
What is the InChIKey of 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The InChIKey is KYPNMTGFLCOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-3-2-4-10(5-9)11-6-12(15-8-14-11)18-7-13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylphenyl)pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 94077251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).