ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate

C22H20ClN3O3S — CID 19119510

IUPACethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-21(28)16-7-9-17(10-8-16)25-20(27)19-18(23)12-24-22(26-19)30-13-15-6-4-5-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyZYJZJJZCAZZUFO-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.16
Rot. Bonds7

About ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 19119510) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID19119510
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Nameethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-21(28)16-7-9-17(10-8-16)25-20(27)19-18(23)12-24-22(26-19)30-13-15-6-4-5-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyZYJZJJZCAZZUFO-UHFFFAOYSA-N
XLogP5.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119538
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119624
ethyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 113098824
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
ethyl 4-[[2-[[2-(3-methylphenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000793
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
CID 45132892
ethyl 4-[(4-chloro-2,6-dimethylpyridine-3-carbonyl)amino]benzoate;hydrochloride
CID 24747029
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
ethyl 4-[[2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]benzoate
CID 136616580
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate (CID 19119510) is ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1.
What is the InChIKey of ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is ZYJZJJZCAZZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-3-29-21(28)16-7-9-17(10-8-16)25-20(27)19-18(23)12-24-22(26-19)30-13-15-6-4-5-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 441.94 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 19119510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).