3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid

C16H18N2O3 — CID 107672854

IUPAC3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2C)nc(C(C)C)n1
InChIInChI=1S/C16H18N2O3/c1-9(2)15-17-11(4)8-14(18-15)21-13-6-5-12(16(19)20)7-10(13)3/h5-9H,1-4H3,(H,19,20)
InChIKeyQDIZIHHOKQEMFW-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.71
Rot. Bonds4

About 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid

3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 107672854) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
PubChem CID107672854
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2C)nc(C(C)C)n1
InChIInChI=1S/C16H18N2O3/c1-9(2)15-17-11(4)8-14(18-15)21-13-6-5-12(16(19)20)7-10(13)3/h5-9H,1-4H3,(H,19,20)
InChIKeyQDIZIHHOKQEMFW-UHFFFAOYSA-N
XLogP3.71
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
CID 61396308
3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107672723
2,5-dimethyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
CID 63181183
3-methyl-4-quinoxalin-2-yloxybenzoic acid
CID 107672759
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
CID 43517247
4-[(5-fluoro-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672839
3-(4,6-dimethylpyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 79732948
6-(4-chloro-2-methylphenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80966235
N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid (CID 107672854) is 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid is Cc1cc(Oc2ccc(C(=O)O)cc2C)nc(C(C)C)n1.
What is the InChIKey of 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is QDIZIHHOKQEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(2)15-17-11(4)8-14(18-15)21-13-6-5-12(16(19)20)7-10(13)3/h5-9H,1-4H3,(H,19,20).
What are the key properties of 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid?
3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 107672854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).