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

C34H32Br2N10O6 — CID 157413653

IUPAC3-[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
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)nn1C.COc1cc(Br)ccc1Nc1nccc(-c2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C18H18BrN5O3.C16H14BrN5O3/c1-4-27-17(25)15-10-14(23-24(15)2)12-7-8-20-18(21-12)22-13-6-5-11(19)9-16(13)26-3;1-22-13(15(23)24)8-12(21-22)10-5-6-18-16(19-10)20-11-4-3-9(17)7-14(11)25-2/h5-10H,4H2,1-3H3,(H,20,21,22);3-8H,1-2H3,(H,23,24)(H,18,19,20)
InChIKeyBOOWCYXWASRSQF-UHFFFAOYSA-N
MW836.50 g/mol
LogP6.66
Rot. Bonds11

About 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

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 (PubChem CID 157413653) has the molecular formula C34H32Br2N10O6 and a molecular weight of 836.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157413653
Molecular FormulaC34H32Br2N10O6
Molecular Weight836.50 g/mol
Exact Mass834.09
IUPAC Name3-[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
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)nn1C.COc1cc(Br)ccc1Nc1nccc(-c2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C18H18BrN5O3.C16H14BrN5O3/c1-4-27-17(25)15-10-14(23-24(15)2)12-7-8-20-18(21-12)22-13-6-5-11(19)9-16(13)26-3;1-22-13(15(23)24)8-12(21-22)10-5-6-18-16(19-10)20-11-4-3-9(17)7-14(11)25-2/h5-10H,4H2,1-3H3,(H,20,21,22);3-8H,1-2H3,(H,23,24)(H,18,19,20)
InChIKeyBOOWCYXWASRSQF-UHFFFAOYSA-N
XLogP6.66
TPSA193.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.50
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(-c2ccnc(Nc3ccc(Br)cc3OC)n2)nn1C.COc1cc(Br)ccc1Nc1nccc(-c2cc(C(=O)O)n(C)n2)n1.
What is the InChIKey of 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?
The InChIKey is BOOWCYXWASRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3.C16H14BrN5O3/c1-4-27-17(25)15-10-14(23-24(15)2)12-7-8-20-18(21-12)22-13-6-5-11(19)9-16(13)26-3;1-22-13(15(23)24)8-12(21-22)10-5-6-18-16(19-10)20-11-4-3-9(17)7-14(11)25-2/h5-10H,4H2,1-3H3,(H,20,21,22);3-8H,1-2H3,(H,23,24)(H,18,19,20).
What are the key properties of 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?
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 has a molecular weight of 836.50 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157413653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).