2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide

C18H17N5O3S2 — CID 167189803

IUPAC2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccn3)cc2)n1
InChIInChI=1S/C18H17N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-2-4-13(5-3-12)16-8-15(6-7-20-16)28(19,25)26/h2-8,10-11H,9H2,1H3,(H2,19,25,26)(H,21,22,23)
InChIKeyNDRSSQFACOPQMW-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide

2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide (PubChem CID 167189803) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide.

Molecular Properties

Compound Name2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide
PubChem CID167189803
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide
SMILESCSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccn3)cc2)n1
InChIInChI=1S/C18H17N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-2-4-13(5-3-12)16-8-15(6-7-20-16)28(19,25)26/h2-8,10-11H,9H2,1H3,(H2,19,25,26)(H,21,22,23)
InChIKeyNDRSSQFACOPQMW-UHFFFAOYSA-N
XLogP2.33
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide?
The IUPAC name of 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide (CID 167189803) is 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide.
What is the SMILES notation for 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide?
The canonical SMILES for 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide is CSc1ncc(C=O)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccn3)cc2)n1.
What is the InChIKey of 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide?
The InChIKey is NDRSSQFACOPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-2-4-13(5-3-12)16-8-15(6-7-20-16)28(19,25)26/h2-8,10-11H,9H2,1H3,(H2,19,25,26)(H,21,22,23).
What are the key properties of 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide?
2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide has a molecular weight of 415.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-sulfonamide is sourced from PubChem (CID 167189803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).