1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

C62H45Br2F7N8O11S2 — CID 163906250

IUPAC1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ncccn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C28H22BrFN4O5S.C22H10BrF6NO5S.C12H13N3O/c1-38-20-7-4-18(5-8-20)17-33(28-31-12-3-13-32-28)40(36,37)21-9-10-24-19(14-21)6-11-27(35)34(24)25-16-23(30)22(29)15-26(25)39-2;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-16-11-5-3-10(4-6-11)9-15-12-13-7-2-8-14-12/h3-16H,17H2,1-2H3;2-8H,1H3;2-8H,9H2,1H3,(H,13,14,15)
InChIKeyQOEAJFHKNJEBIO-UHFFFAOYSA-N
MW1435.01 g/mol
LogP12.56
Rot. Bonds17

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 163906250) has the molecular formula C62H45Br2F7N8O11S2 and a molecular weight of 1435.01 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
PubChem CID163906250
Molecular FormulaC62H45Br2F7N8O11S2
Molecular Weight1435.01 g/mol
Exact Mass1432.09
IUPAC Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ncccn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C28H22BrFN4O5S.C22H10BrF6NO5S.C12H13N3O/c1-38-20-7-4-18(5-8-20)17-33(28-31-12-3-13-32-28)40(36,37)21-9-10-24-19(14-21)6-11-27(35)34(24)25-16-23(30)22(29)15-26(25)39-2;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-16-11-5-3-10(4-6-11)9-15-12-13-7-2-8-14-12/h3-16H,17H2,1-2H3;2-8H,1H3;2-8H,9H2,1H3,(H,13,14,15)
InChIKeyQOEAJFHKNJEBIO-UHFFFAOYSA-N
XLogP12.56
TPSA225.26 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.01
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (CID 163906250) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ncccn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ncccn2)cc1.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
The InChIKey is QOEAJFHKNJEBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN4O5S.C22H10BrF6NO5S.C12H13N3O/c1-38-20-7-4-18(5-8-20)17-33(28-31-12-3-13-32-28)40(36,37)21-9-10-24-19(14-21)6-11-27(35)34(24)25-16-23(30)22(29)15-26(25)39-2;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-16-11-5-3-10(4-6-11)9-15-12-13-7-2-8-14-12/h3-16H,17H2,1-2H3;2-8H,1H3;2-8H,9H2,1H3,(H,13,14,15).
What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate?
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate has a molecular weight of 1435.01 g/mol, XLogP of 12.56, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 163906250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).