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

C21H12ClF2N5O8S3 — CID 136762800

About 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

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 (PubChem CID 136762800) has the molecular formula C21H12ClF2N5O8S3 and a molecular weight of 632.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136762800
• Molecular Formula: C21H12ClF2N5O8S3
• Molecular Weight: 632.00 g/mol
• Exact Mass: 630.95
• IUPAC Name: 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
• SMILES: CC1=CC(=S(=O)=O)C(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(F)nc(F)c4Cl)ccc3c2O)=CC1=S(=O)=O
• InChI: InChI=1S/C21H12ClF2N5O8S3/c1-8-4-14(39(33)34)12(7-13(8)38(31)32)28-29-17-15(40(35,36)37)6-9-5-10(2-3-11(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-7,30H,1H3,(H,25,26,27)(H,35,36,37)/b29-28+
• InChIKey: ZBEWQEJMOQUMEY-ZQHSETAFSA-N
• XLogP: 3.29
• TPSA: 205.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.00
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CC(=S(=O)=O)C(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(F)nc(F)c4Cl)ccc3c2O)=CC1=S(=O)=O.

What is the InChIKey of 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?

The InChIKey is ZBEWQEJMOQUMEY-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H12ClF2N5O8S3/c1-8-4-14(39(33)34)12(7-13(8)38(31)32)28-29-17-15(40(35,36)37)6-9-5-10(2-3-11(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-7,30H,1H3,(H,25,26,27)(H,35,36,37)/b29-28+.

What are the key properties of 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?

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 has a molecular weight of 632.00 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136762800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).