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

C18H19N5O3 — CID 163218244

IUPACethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3cccc(OC)c3)n2)nn1C
InChIInChI=1S/C18H19N5O3/c1-4-26-17(24)16-11-15(22-23(16)2)14-8-9-19-18(21-14)20-12-6-5-7-13(10-12)25-3/h5-11H,4H2,1-3H3,(H,19,20,21)
InChIKeyCGLYRBHATLPVHE-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.81
Rot. Bonds6

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

ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 163218244) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
PubChem CID163218244
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3cccc(OC)c3)n2)nn1C
InChIInChI=1S/C18H19N5O3/c1-4-26-17(24)16-11-15(22-23(16)2)14-8-9-19-18(21-14)20-12-6-5-7-13(10-12)25-3/h5-11H,4H2,1-3H3,(H,19,20,21)
InChIKeyCGLYRBHATLPVHE-UHFFFAOYSA-N
XLogP2.81
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
ethyl 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218068
3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid;ethyl 3-[2-(4-bromo-2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 157413653
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218233
N-[(1S,2R)-2-aminocyclohexyl]-3-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 163218232
3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one
CID 11210054
N-[5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87365300
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-fluoro-5-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218235
3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
CID 163218205
ethane;ethyl 3-(furan-2-yl)-1-methylpyrazole-5-carboxylate
CID 143899550
N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 163218198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate (CID 163218244) is ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccnc(Nc3cccc(OC)c3)n2)nn1C.
What is the InChIKey of ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is CGLYRBHATLPVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-26-17(24)16-11-15(22-23(16)2)14-8-9-19-18(21-14)20-12-6-5-7-13(10-12)25-3/h5-11H,4H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 163218244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).