1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea

C22H24N6O4S2 — CID 70975266

IUPAC1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H24N6O4S2/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-4-16(5-3-15)25-22(29)26-17-6-8-18(9-7-17)34(23,30)31/h2-9,14H,10-13H2,1H3,(H2,23,30,31)(H2,25,26,29)
InChIKeyOGCRCYQPVGEITN-UHFFFAOYSA-N
MW500.61 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 70975266) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID70975266
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H24N6O4S2/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-4-16(5-3-15)25-22(29)26-17-6-8-18(9-7-17)34(23,30)31/h2-9,14H,10-13H2,1H3,(H2,23,30,31)(H2,25,26,29)
InChIKeyOGCRCYQPVGEITN-UHFFFAOYSA-N
XLogP2.99
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea (CID 70975266) is 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea is CSc1cnc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is OGCRCYQPVGEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-4-16(5-3-15)25-22(29)26-17-6-8-18(9-7-17)34(23,30)31/h2-9,14H,10-13H2,1H3,(H2,23,30,31)(H2,25,26,29).
What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 500.61 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 70975266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).