ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate

C19H21N5O2 — CID 163218066

IUPACethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIInChI=1S/C19H21N5O2/c1-5-26-18(25)17-11-16(23-24(17)4)15-6-7-20-19(22-15)21-14-9-12(2)8-13(3)10-14/h6-11H,5H2,1-4H3,(H,20,21,22)
InChIKeyFUDMZGOYOLQLJC-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.41
Rot. Bonds5

About ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate

ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 163218066) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
PubChem CID163218066
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Nameethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIInChI=1S/C19H21N5O2/c1-5-26-18(25)17-11-16(23-24(17)4)15-6-7-20-19(22-15)21-14-9-12(2)8-13(3)10-14/h6-11H,5H2,1-4H3,(H,20,21,22)
InChIKeyFUDMZGOYOLQLJC-UHFFFAOYSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (CID 163218066) is ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C.
What is the InChIKey of ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is FUDMZGOYOLQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-5-26-18(25)17-11-16(23-24(17)4)15-6-7-20-19(22-15)21-14-9-12(2)8-13(3)10-14/h6-11H,5H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 163218066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).