3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide

C26H33N5O3S — CID 174150491

IUPAC3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
SMILESCc1cccc(C)c1-c1cc(CC[C@@H](N)CC(C)C)nc(NS(=O)(=O)c2cccc(C(N)=O)c2)n1
InChIInChI=1S/C26H33N5O3S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)30-26(29-21)31-35(33,34)22-10-6-9-19(14-22)25(28)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H2,28,32)(H,29,30,31)/t20-/m1/s1
InChIKeyGLVKCEIWNATDCH-HXUWFJFHSA-N
MW495.65 g/mol
LogP3.97
Rot. Bonds10

About 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide

3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide (PubChem CID 174150491) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide.

Molecular Properties

Compound Name3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
PubChem CID174150491
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
SMILESCc1cccc(C)c1-c1cc(CC[C@@H](N)CC(C)C)nc(NS(=O)(=O)c2cccc(C(N)=O)c2)n1
InChIInChI=1S/C26H33N5O3S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)30-26(29-21)31-35(33,34)22-10-6-9-19(14-22)25(28)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H2,28,32)(H,29,30,31)/t20-/m1/s1
InChIKeyGLVKCEIWNATDCH-HXUWFJFHSA-N
XLogP3.97
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242777
3-[[4-(3-amino-5-methylhexyl)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242875
3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid
CID 163243501
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170384785
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-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
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)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 162532607
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide?
The IUPAC name of 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide (CID 174150491) is 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide.
What is the SMILES notation for 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide?
The canonical SMILES for 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide is Cc1cccc(C)c1-c1cc(CC[C@@H](N)CC(C)C)nc(NS(=O)(=O)c2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide?
The InChIKey is GLVKCEIWNATDCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-16(2)13-20(27)11-12-21-15-23(24-17(3)7-5-8-18(24)4)30-26(29-21)31-35(33,34)22-10-6-9-19(14-22)25(28)32/h5-10,14-16,20H,11-13,27H2,1-4H3,(H2,28,32)(H,29,30,31)/t20-/m1/s1.
What are the key properties of 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide?
3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide has a molecular weight of 495.65 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide is sourced from PubChem (CID 174150491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).