2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C22H22ClN5O5S — CID 11409508

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H22ClN5O5S/c1-28(2)21-17(12-19(29)30)20(23)26-18(27-21)11-13-3-7-15(8-4-13)25-22(31)14-5-9-16(10-6-14)34(24,32)33/h3-10H,11-12H2,1-2H3,(H,25,31)(H,29,30)(H2,24,32,33)
InChIKeyBBHOFXOULSWKKJ-UHFFFAOYSA-N
MW503.97 g/mol
LogP2.31
Rot. Bonds8

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11409508) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11409508
Molecular FormulaC22H22ClN5O5S
Molecular Weight503.97 g/mol
Exact Mass503.10
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H22ClN5O5S/c1-28(2)21-17(12-19(29)30)20(23)26-18(27-21)11-13-3-7-15(8-4-13)25-22(31)14-5-9-16(10-6-14)34(24,32)33/h3-10H,11-12H2,1-2H3,(H,25,31)(H,29,30)(H2,24,32,33)
InChIKeyBBHOFXOULSWKKJ-UHFFFAOYSA-N
XLogP2.31
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11409508) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is BBHOFXOULSWKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c1-28(2)21-17(12-19(29)30)20(23)26-18(27-21)11-13-3-7-15(8-4-13)25-22(31)14-5-9-16(10-6-14)34(24,32)33/h3-10H,11-12H2,1-2H3,(H,25,31)(H,29,30)(H2,24,32,33).
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 503.97 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-sulfamoylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11409508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).