4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid

C14H13F2N3O3 — CID 91915962

IUPAC4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid
SMILESCOCCNc1ncc(C(=O)O)c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H13F2N3O3/c1-22-3-2-17-14-18-7-11(13(20)21)12(19-14)8-4-9(15)6-10(16)5-8/h4-7H,2-3H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyWNLBAGGOXLSYMA-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.18
Rot. Bonds6

About 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid

4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid (PubChem CID 91915962) has the molecular formula C14H13F2N3O3 and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid
PubChem CID91915962
Molecular FormulaC14H13F2N3O3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC Name4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid
SMILESCOCCNc1ncc(C(=O)O)c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H13F2N3O3/c1-22-3-2-17-14-18-7-11(13(20)21)12(19-14)8-4-9(15)6-10(16)5-8/h4-7H,2-3H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyWNLBAGGOXLSYMA-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-butoxypyrimidin-4-yl)amino]benzoic Acid
CID 1897784
2-[(2-Propoxypyrimidin-4-yl)amino]benzoic acid
CID 23647240
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
2-Amino-4-phenylpyrimidine-5-carboxylic acid
CID 254927
2,4-Diphenyl-5-pyrimidinecarboxylic acid
CID 1487224
US10308615, Example 49
CID 124112207
2-[(2-Ethoxypyrimidin-4-yl)amino]benzoic acid
CID 23647239
2-(3-Fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylic acid
CID 162674489
Ethyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 254928
2-Methyl-4-phenylpyrimidine-5-carboxylic acid
CID 2776510
2-Dimethylamino-4-phenylpyrimidine-5-carboxylic acid
CID 10490410

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid (CID 91915962) is 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid is COCCNc1ncc(C(=O)O)c(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is WNLBAGGOXLSYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3/c1-22-3-2-17-14-18-7-11(13(20)21)12(19-14)8-4-9(15)6-10(16)5-8/h4-7H,2-3H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid?
4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2-(2-methoxyethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).