2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid

C17H20N2O3 — CID 99976947

IUPAC2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-11-14(16(20)21)9-18-15(19-11)10-22-13-7-5-12(6-8-13)17(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyONCFCEFUMLJVLY-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid

2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 99976947) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID99976947
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-11-14(16(20)21)9-18-15(19-11)10-22-13-7-5-12(6-8-13)17(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)
InChIKeyONCFCEFUMLJVLY-UHFFFAOYSA-N
XLogP3.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 53214743
1-[4-methyl-2-(phenoxymethyl)pyrimidin-5-yl]ethanone
CID 62771886
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
2-(cyclobutyloxymethyl)-4-methylpyrimidine-5-carboxylic acid
CID 165448542
4-methyl-2-(2-phenoxyethoxy)pyrimidine-5-carboxylic acid
CID 83181490
2-[(dimethylamino)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 79088609
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551774
4-methyl-2-[2-(methylamino)-2-oxoethyl]pyrimidine-5-carboxylic acid
CID 99975572
2-[2-(dimethylamino)-2-oxoethyl]-4-methylpyrimidine-5-carboxylic acid
CID 99975576
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid (CID 99976947) is 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(COc2ccc(C(C)(C)C)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is ONCFCEFUMLJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-14(16(20)21)9-18-15(19-11)10-22-13-7-5-12(6-8-13)17(2,3)4/h5-9H,10H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 99976947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).