5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine

C32H24BrCl2F8N9O4 — CID 159835728

IUPAC5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(OCc2c(F)cccc2Cl)nc1.Cn1nc(C(F)(F)F)cc1N(O)O.Fc1cccc(Cl)c1COc1ncc(Br)cn1
InChIInChI=1S/C16H11ClF4N4O.C11H7BrClFN2O.C5H6F3N3O2/c1-25-13(5-14(24-25)16(19,20)21)9-6-22-15(23-7-9)26-8-10-11(17)3-2-4-12(10)18;12-7-4-15-11(16-5-7)17-6-8-9(13)2-1-3-10(8)14;1-10-4(11(12)13)2-3(9-10)5(6,7)8/h2-7H,8H2,1H3;1-5H,6H2;2,12-13H,1H3
InChIKeyNOAVEBTWKTWKHC-UHFFFAOYSA-N
MW901.40 g/mol
LogP8.90
Rot. Bonds8

About 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine

5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 159835728) has the molecular formula C32H24BrCl2F8N9O4 and a molecular weight of 901.40 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID159835728
Molecular FormulaC32H24BrCl2F8N9O4
Molecular Weight901.40 g/mol
Exact Mass899.04
IUPAC Name5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(OCc2c(F)cccc2Cl)nc1.Cn1nc(C(F)(F)F)cc1N(O)O.Fc1cccc(Cl)c1COc1ncc(Br)cn1
InChIInChI=1S/C16H11ClF4N4O.C11H7BrClFN2O.C5H6F3N3O2/c1-25-13(5-14(24-25)16(19,20)21)9-6-22-15(23-7-9)26-8-10-11(17)3-2-4-12(10)18;12-7-4-15-11(16-5-7)17-6-8-9(13)2-1-3-10(8)14;1-10-4(11(12)13)2-3(9-10)5(6,7)8/h2-7H,8H2,1H3;1-5H,6H2;2,12-13H,1H3
InChIKeyNOAVEBTWKTWKHC-UHFFFAOYSA-N
XLogP8.90
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.40
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine (CID 159835728) is 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine is Cn1nc(C(F)(F)F)cc1-c1cnc(OCc2c(F)cccc2Cl)nc1.Cn1nc(C(F)(F)F)cc1N(O)O.Fc1cccc(Cl)c1COc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is NOAVEBTWKTWKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N4O.C11H7BrClFN2O.C5H6F3N3O2/c1-25-13(5-14(24-25)16(19,20)21)9-6-22-15(23-7-9)26-8-10-11(17)3-2-4-12(10)18;12-7-4-15-11(16-5-7)17-6-8-9(13)2-1-3-10(8)14;1-10-4(11(12)13)2-3(9-10)5(6,7)8/h2-7H,8H2,1H3;1-5H,6H2;2,12-13H,1H3.
What are the key properties of 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 901.40 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]pyrimidine;2-[(2-chloro-6-fluorophenyl)methoxy]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine;N,N-dihydroxy-1-methyl-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 159835728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).