2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid

C17H21N3O2 — CID 82170137

IUPAC2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(16(21)22)10-14(19-15)20(4)5/h6-10H,1-5H3,(H,21,22)
InChIKeyIJSSARJQUSJXAI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid

2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid (PubChem CID 82170137) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid
PubChem CID82170137
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(16(21)22)10-14(19-15)20(4)5/h6-10H,1-5H3,(H,21,22)
InChIKeyIJSSARJQUSJXAI-UHFFFAOYSA-N
XLogP3.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170133
6-(dimethylamino)-2-(1H-pyrrol-3-yl)pyrimidine-4-carboxylic acid
CID 116862425
6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170155
2-amino-6-(4-tert-butylphenyl)pyrimidine-4-carboxylic acid
CID 28799538
2-(4-bromophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62745549
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
N-tert-butyl-6-(N-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112854326
2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
CID 136889419
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid (CID 82170137) is 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid is CN(C)c1cc(C(=O)O)nc(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is IJSSARJQUSJXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)12-8-6-11(7-9-12)15-18-13(16(21)22)10-14(19-15)20(4)5/h6-10H,1-5H3,(H,21,22).
What are the key properties of 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid?
2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).