4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid

C17H21N3O2 — CID 82169267

IUPAC4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid
SMILESCCc1ccc(-c2ncc(C(=O)O)c(N(CC)CC)n2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-12-7-9-13(10-8-12)15-18-11-14(17(21)22)16(19-15)20(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,21,22)
InChIKeyCXOSOKIARTYDBF-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.25
Rot. Bonds6

About 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid

4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 82169267) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid
PubChem CID82169267
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid
SMILESCCc1ccc(-c2ncc(C(=O)O)c(N(CC)CC)n2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-12-7-9-13(10-8-12)15-18-11-14(17(21)22)16(19-15)20(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,21,22)
InChIKeyCXOSOKIARTYDBF-UHFFFAOYSA-N
XLogP3.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(diethylamino)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 42673855
2-(2-chlorophenyl)-4-(diethylamino)pyrimidine-5-carboxylic acid
CID 82169269
2-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 82169279
4-[benzyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylpyrimidine-5-carboxylic acid
CID 141298259
2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 82169246
2-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl]acetic acid
CID 77086183
4-[6-(diethylamino)-3-pyridinyl]benzoic acid
CID 82123769
4-[ethyl(methyl)amino]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 83282097
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460
4-(4-ethyl-N-methylanilino)pyrimidine-5-carboxylic acid
CID 115148880

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid (CID 82169267) is 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid is CCc1ccc(-c2ncc(C(=O)O)c(N(CC)CC)n2)cc1.
What is the InChIKey of 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is CXOSOKIARTYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-12-7-9-13(10-8-12)15-18-11-14(17(21)22)16(19-15)20(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid?
4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-(4-ethylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82169267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).