4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C20H23IN6O7S — CID 174806035

About 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 174806035) has the molecular formula C20H23IN6O7S and a molecular weight of 618.41 g/mol. Its IUPAC name is 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 174806035
• Molecular Formula: C20H23IN6O7S
• Molecular Weight: 618.41 g/mol
• Exact Mass: 618.04
• IUPAC Name: 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
• InChI: InChI=1S/C11H12N4O2S.C9H11IN2O5/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2-7H,12H2,1H3,(H,13,14,15);2,5-7,13-14H,1,3H2,(H,11,15,16)/t;5-,6+,7+/m.0/s1
• InChIKey: SLRCSVMWALNPRU-YSKSSJATSA-N
• XLogP: -0.05
• TPSA: 202.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.41
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 174806035) is 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I.

What is the InChIKey of 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is SLRCSVMWALNPRU-YSKSSJATSA-N. The full InChI is InChI=1S/C11H12N4O2S.C9H11IN2O5/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2-7H,12H2,1H3,(H,13,14,15);2,5-7,13-14H,1,3H2,(H,11,15,16)/t;5-,6+,7+/m.0/s1.

What are the key properties of 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 618.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 174806035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).