4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine

C23H21ClN6O4S — CID 21041253

IUPAC4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H21ClN6O4S/c1-30(15-16-9-4-3-5-10-16)35(31,32)29-21-19(34-18-12-7-6-11-17(18)33-2)20(24)27-23(28-21)22-25-13-8-14-26-22/h3-14H,15H2,1-2H3,(H,27,28,29)
InChIKeyLPHCDZFUYSAWSX-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.18
Rot. Bonds9

About 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine

4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine (PubChem CID 21041253) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
PubChem CID21041253
Molecular FormulaC23H21ClN6O4S
Molecular Weight512.98 g/mol
Exact Mass512.10
IUPAC Name4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H21ClN6O4S/c1-30(15-16-9-4-3-5-10-16)35(31,32)29-21-19(34-18-12-7-6-11-17(18)33-2)20(24)27-23(28-21)22-25-13-8-14-26-22/h3-14H,15H2,1-2H3,(H,27,28,29)
InChIKeyLPHCDZFUYSAWSX-UHFFFAOYSA-N
XLogP4.18
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine (CID 21041253) is 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine is COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)N(C)Cc1ccccc1.
What is the InChIKey of 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?
The InChIKey is LPHCDZFUYSAWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c1-30(15-16-9-4-3-5-10-16)35(31,32)29-21-19(34-18-12-7-6-11-17(18)33-2)20(24)27-23(28-21)22-25-13-8-14-26-22/h3-14H,15H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine?
4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine has a molecular weight of 512.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)sulfamoyl]amino]-6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 21041253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).