trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate

C21H13ClF2N5Na3O10S3 — CID 170845474

IUPACtrisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESCC1C=C(S(=O)(=O)[O-])C=CC1(/N=N/c1c(S(=O)(=O)[O-])cc2cc(Nc3nc(F)nc(F)c3Cl)ccc2c1[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H16ClF2N5O10S3.3Na/c1-9-6-12(40(31,32)33)4-5-21(9,42(37,38)39)29-28-16-14(41(34,35)36)8-10-7-11(2-3-13(10)17(16)30)25-19-15(22)18(23)26-20(24)27-19;;;/h2-9,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b29-28+;;;
InChIKeyYWQJSHPJURCCBV-IAXIIBAVSA-K
MW733.98 g/mol
LogP-6.40
Rot. Bonds7

About trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate

trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate (PubChem CID 170845474) has the molecular formula C21H13ClF2N5Na3O10S3 and a molecular weight of 733.98 g/mol. Its IUPAC name is trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate
PubChem CID170845474
Molecular FormulaC21H13ClF2N5Na3O10S3
Molecular Weight733.98 g/mol
Exact Mass732.92
IUPAC Nametrisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESCC1C=C(S(=O)(=O)[O-])C=CC1(/N=N/c1c(S(=O)(=O)[O-])cc2cc(Nc3nc(F)nc(F)c3Cl)ccc2c1[O-])S(=O)(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H16ClF2N5O10S3.3Na/c1-9-6-12(40(31,32)33)4-5-21(9,42(37,38)39)29-28-16-14(41(34,35)36)8-10-7-11(2-3-13(10)17(16)30)25-19-15(22)18(23)26-20(24)27-19;;;/h2-9,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b29-28+;;;
InChIKeyYWQJSHPJURCCBV-IAXIIBAVSA-K
XLogP-6.40
TPSA254.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 5-6.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
CID 170845440
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methyl-3,6-disulfonylcyclohexa-1,4-dien-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136762800
trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666581
potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate
CID 170846467
copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate
CID 154734408
tetrasodium;5-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-oxido-4,8-disulfonaphthalen-2-yl]diazenyl]-4,6-dioxido-8-sulfonaphthalene-2-sulfonate;copper
CID 170840396
tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate
CID 132555993
pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 102374743
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362990
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The IUPAC name of trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate (CID 170845474) is trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate.
What is the SMILES notation for trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The canonical SMILES for trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate is CC1C=C(S(=O)(=O)[O-])C=CC1(/N=N/c1c(S(=O)(=O)[O-])cc2cc(Nc3nc(F)nc(F)c3Cl)ccc2c1[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The InChIKey is YWQJSHPJURCCBV-IAXIIBAVSA-K. The full InChI is InChI=1S/C21H16ClF2N5O10S3.3Na/c1-9-6-12(40(31,32)33)4-5-21(9,42(37,38)39)29-28-16-14(41(34,35)36)8-10-7-11(2-3-13(10)17(16)30)25-19-15(22)18(23)26-20(24)27-19;;;/h2-9,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/b29-28+;;;.
What are the key properties of trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate has a molecular weight of 733.98 g/mol, XLogP of -6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-3-[(6-methyl-1-sulfo-4-sulfonatocyclohexa-2,4-dien-1-yl)diazenyl]-4-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 170845474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).