5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one

C43H31BBr2Cl2F12N14O8 — CID 157230592

IUPAC5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
SMILESClc1ncc(Br)cn1.FC(F)(F)COc1ncc(Br)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)n[nH]1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccc(Cl)cc1.OB(O)c1cnc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H12ClF3N4O2.C10H7F3N4O2.C6H6BF3N2O3.C6H4BrF3N2O.C4H2BrClN2/c18-13-3-1-11(2-4-13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;11-10(12,13)5-19-9-14-3-6(4-15-9)7-1-2-8(18)17-16-7;8-6(9,10)3-15-5-11-1-4(2-12-5)7(13)14;7-4-1-11-5(12-2-4)13-3-6(8,9)10;5-3-1-7-4(6)8-2-3/h1-8H,9-10H2;1-4H,5H2,(H,17,18);1-2,13-14H,3H2;1-2H,3H2;1-2H
InChIKeyAUBAYUKGYSSEIQ-UHFFFAOYSA-N
MW1341.31 g/mol
LogP7.68
Rot. Bonds13

About 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one

5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one (PubChem CID 157230592) has the molecular formula C43H31BBr2Cl2F12N14O8 and a molecular weight of 1341.31 g/mol. Its IUPAC name is 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
PubChem CID157230592
Molecular FormulaC43H31BBr2Cl2F12N14O8
Molecular Weight1341.31 g/mol
Exact Mass1338.01
IUPAC Name5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
SMILESClc1ncc(Br)cn1.FC(F)(F)COc1ncc(Br)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)n[nH]1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccc(Cl)cc1.OB(O)c1cnc(OCC(F)(F)F)nc1
InChIInChI=1S/C17H12ClF3N4O2.C10H7F3N4O2.C6H6BF3N2O3.C6H4BrF3N2O.C4H2BrClN2/c18-13-3-1-11(2-4-13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;11-10(12,13)5-19-9-14-3-6(4-15-9)7-1-2-8(18)17-16-7;8-6(9,10)3-15-5-11-1-4(2-12-5)7(13)14;7-4-1-11-5(12-2-4)13-3-6(8,9)10;5-3-1-7-4(6)8-2-3/h1-8H,9-10H2;1-4H,5H2,(H,17,18);1-2,13-14H,3H2;1-2H,3H2;1-2H
InChIKeyAUBAYUKGYSSEIQ-UHFFFAOYSA-N
XLogP7.68
TPSA286.92 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.31
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170204639
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
2-[(Z)-3-methylpent-2-enyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 174112849
3-[2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
CID 162460395
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
CID 170316197
2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158844804
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
4-[1-[(4-chlorophenyl)methyl]-6-oxopyridazin-3-yl]benzamide
CID 148783053
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170284215
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-[[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]methyl]pyridazin-3-one
CID 170283966

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one (CID 157230592) is 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one is Clc1ncc(Br)cn1.FC(F)(F)COc1ncc(Br)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)n[nH]1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1ccc(Cl)cc1.OB(O)c1cnc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
The InChIKey is AUBAYUKGYSSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2.C10H7F3N4O2.C6H6BF3N2O3.C6H4BrF3N2O.C4H2BrClN2/c18-13-3-1-11(2-4-13)9-25-15(26)6-5-14(24-25)12-7-22-16(23-8-12)27-10-17(19,20)21;11-10(12,13)5-19-9-14-3-6(4-15-9)7-1-2-8(18)17-16-7;8-6(9,10)3-15-5-11-1-4(2-12-5)7(13)14;7-4-1-11-5(12-2-4)13-3-6(8,9)10;5-3-1-7-4(6)8-2-3/h1-8H,9-10H2;1-4H,5H2,(H,17,18);1-2,13-14H,3H2;1-2H,3H2;1-2H.
What are the key properties of 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one?
5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one has a molecular weight of 1341.31 g/mol, XLogP of 7.68, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 157230592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).