3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C27H33ClN4O6S — CID 176655760

IUPAC3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC2CCOCC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C27H32N4O6S.ClH/c1-17-5-3-6-18(2)25(17)23-15-24(37-16-21(28)13-19-9-11-36-12-10-19)30-27(29-23)31-38(34,35)22-8-4-7-20(14-22)26(32)33;/h3-8,14-15,19,21H,9-13,16,28H2,1-2H3,(H,32,33)(H,29,30,31);1H/t21-;/m1./s1
InChIKeyWHRXDWRSSXNMEZ-ZMBIFBSDSA-N
MW577.10 g/mol
LogP4.20
Rot. Bonds10

About 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655760) has the molecular formula C27H33ClN4O6S and a molecular weight of 577.10 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
PubChem CID176655760
Molecular FormulaC27H33ClN4O6S
Molecular Weight577.10 g/mol
Exact Mass576.18
IUPAC Name3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC2CCOCC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C27H32N4O6S.ClH/c1-17-5-3-6-18(2)25(17)23-15-24(37-16-21(28)13-19-9-11-36-12-10-19)30-27(29-23)31-38(34,35)22-8-4-7-20(14-22)26(32)33;/h3-8,14-15,19,21H,9-13,16,28H2,1-2H3,(H,32,33)(H,29,30,31);1H/t21-;/m1./s1
InChIKeyWHRXDWRSSXNMEZ-ZMBIFBSDSA-N
XLogP4.20
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.10
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(7-oxaspiro[3.5]nonan-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244041
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2,3,6-trimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243494
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243973
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655718
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243129
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methylnaphthalen-1-yl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243915
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655760) is 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@H](N)CC2CCOCC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The InChIKey is WHRXDWRSSXNMEZ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H32N4O6S.ClH/c1-17-5-3-6-18(2)25(17)23-15-24(37-16-21(28)13-19-9-11-36-12-10-19)30-27(29-23)31-38(34,35)22-8-4-7-20(14-22)26(32)33;/h3-8,14-15,19,21H,9-13,16,28H2,1-2H3,(H,32,33)(H,29,30,31);1H/t21-;/m1./s1.
What are the key properties of 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 577.10 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).