2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester

C18H19N5O3 — CID 1968565

IUPACethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)O)N3C(=CC(=N3)C)C
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)15-10-19-18(23-12(3)9-11(2)22-23)21-16(15)20-13-5-7-14(24)8-6-13/h5-10,24H,4H2,1-3H3,(H,19,20,21)
InChIKeyJLQSDPUKMIJEII-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.60
Rot. Bonds6

About 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester

2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester (PubChem CID 1968565) has the molecular formula C18H19N5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-hydroxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester
PubChem CID1968565
Molecular FormulaC18H19N5O3
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-hydroxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)O)N3C(=CC(=N3)C)C
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)15-10-19-18(23-12(3)9-11(2)22-23)21-16(15)20-13-5-7-14(24)8-6-13/h5-10,24H,4H2,1-3H3,(H,19,20,21)
InChIKeyJLQSDPUKMIJEII-UHFFFAOYSA-N
XLogP3.60
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity472

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
CID 3771443
Ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 6918789
Ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
N-(3-fluoro-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907765
ethyl 4-{[4-(dimethylamino)phenyl]amino}-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 662147
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
ethyl 4-((2-methoxyphenyl)amino)-2-(4-methyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 662812
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylanilino)pyrimidine-5-carboxylate
CID 1891364
Ethyl 1-ethyl-4-(4-methoxyanilino)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561080
4-(5-(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(2-(pyridin-4-yl)ethylamino)pyrimidin-4-ylamino)phenol
CID 44589505
Ethyl 4-(2-ethoxyanilino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662894

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester?
The IUPAC name of 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester (CID 1968565) is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-hydroxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester?
The canonical SMILES for 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester is CCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)O)N3C(=CC(=N3)C)C.
What is the InChIKey of 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester?
The InChIKey is JLQSDPUKMIJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-26-17(25)15-10-19-18(23-12(3)9-11(2)22-23)21-16(15)20-13-5-7-14(24)8-6-13/h5-10,24H,4H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester?
2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester has a molecular weight of 353.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester is sourced from PubChem (CID 1968565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).