Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate

C19H21N5O3 — CID 3771443

IUPACethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)OC)N3C(=CC(=N3)C)C
InChIInChI=1S/C19H21N5O3/c1-5-27-18(25)16-11-20-19(24-13(3)10-12(2)23-24)22-17(16)21-14-6-8-15(26-4)9-7-14/h6-11H,5H2,1-4H3,(H,20,21,22)
InChIKeyYDLSIOHGPTUGGM-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.90
Rot. Bonds7

About Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate

Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate (PubChem CID 3771443) has the molecular formula C19H21N5O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound NameEthyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
PubChem CID3771443
Molecular FormulaC19H21N5O3
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Nameethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)OC)N3C(=CC(=N3)C)C
InChIInChI=1S/C19H21N5O3/c1-5-27-18(25)16-11-20-19(24-13(3)10-12(2)23-24)22-17(16)21-14-6-8-15(26-4)9-7-14/h6-11H,5H2,1-4H3,(H,20,21,22)
InChIKeyYDLSIOHGPTUGGM-UHFFFAOYSA-N
XLogP3.90
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity486

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate (CID 3771443) is ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate is CCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)OC)N3C(=CC(=N3)C)C.
What is the InChIKey of Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate?
The InChIKey is YDLSIOHGPTUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-5-27-18(25)16-11-20-19(24-13(3)10-12(2)23-24)22-17(16)21-14-6-8-15(26-4)9-7-14/h6-11H,5H2,1-4H3,(H,20,21,22).
What are the key properties of Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate?
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 3771443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).