4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate

C39H35Cl3N6O8S2 — CID 167604830

IUPAC4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Cl)c1.Cc1cccc(C)c1-c1cc(Cl)nc(N)n1.Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H16ClN3O4S.C12H12ClN3.C8H7ClO4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25;1-7-4-3-5-8(2)11(7)9-6-10(13)16-12(14)15-9;1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h3-10H,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);2-5H,1H3
InChIKeyKFVPIOZRNIQBIO-UHFFFAOYSA-N
MW886.24 g/mol
LogP8.31
Rot. Bonds8

About 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate

4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate (PubChem CID 167604830) has the molecular formula C39H35Cl3N6O8S2 and a molecular weight of 886.24 g/mol. Its IUPAC name is 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
PubChem CID167604830
Molecular FormulaC39H35Cl3N6O8S2
Molecular Weight886.24 g/mol
Exact Mass884.10
IUPAC Name4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Cl)c1.Cc1cccc(C)c1-c1cc(Cl)nc(N)n1.Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H16ClN3O4S.C12H12ClN3.C8H7ClO4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25;1-7-4-3-5-8(2)11(7)9-6-10(13)16-12(14)15-9;1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h3-10H,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);2-5H,1H3
InChIKeyKFVPIOZRNIQBIO-UHFFFAOYSA-N
XLogP8.31
TPSA221.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.24
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate with MolForge

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Related Compounds

methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
CID 163243902
methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242777
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242879
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
CID 163246102
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246534
methyl 3-[[4-chloro-5-methyl-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 163242970
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate?
The IUPAC name of 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate (CID 167604830) is 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate.
What is the SMILES notation for 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate?
The canonical SMILES for 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Cl)c1.Cc1cccc(C)c1-c1cc(Cl)nc(N)n1.Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate?
The InChIKey is KFVPIOZRNIQBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S.C12H12ClN3.C8H7ClO4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25;1-7-4-3-5-8(2)11(7)9-6-10(13)16-12(14)15-9;1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h3-10H,1-2H3,(H,24,25)(H,21,22,23);3-6H,1-2H3,(H2,14,15,16);2-5H,1H3.
What are the key properties of 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate?
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate has a molecular weight of 886.24 g/mol, XLogP of 8.31, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate is sourced from PubChem (CID 167604830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).