4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid

C16H18N2O3 — CID 102973485

IUPAC4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C(C)C)c(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-10(2)12-5-4-11(3)6-15(12)21-8-14-13(16(19)20)7-17-9-18-14/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyBPIZTYXLWXUMDU-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.19
Rot. Bonds5

About 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973485) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973485
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(C(C)C)c(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-10(2)12-5-4-11(3)6-15(12)21-8-14-13(16(19)20)7-17-9-18-14/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyBPIZTYXLWXUMDU-UHFFFAOYSA-N
XLogP3.19
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973740
2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
CID 16762826
2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 4863455
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
3-fluoro-2-(5-methyl-2-propan-2-ylphenoxy)pyridine-4-carboxylic acid
CID 105379913
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanol
CID 115969368
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973485) is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1ccc(C(C)C)c(OCc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BPIZTYXLWXUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(2)12-5-4-11(3)6-15(12)21-8-14-13(16(19)20)7-17-9-18-14/h4-7,9-10H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).