ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate

C19H20ClN5O2S — CID 163243958

IUPACethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C19H20ClN5O2S/c1-5-27-18(26)14-10-16(23-25(14)4)28-24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24)
InChIKeyNSUGSMSDJUSIFH-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.44
Rot. Bonds6

About ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate

ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate (PubChem CID 163243958) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
PubChem CID163243958
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C19H20ClN5O2S/c1-5-27-18(26)14-10-16(23-25(14)4)28-24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24)
InChIKeyNSUGSMSDJUSIFH-UHFFFAOYSA-N
XLogP4.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
CID 164627310
2-(Dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
CID 166101630
(1-Benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
CID 71887778
US20240239774, Example 35
CID 166101828
Methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137480920
Ethyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481137
Ethyl 1-[4-chloro-5-(2-chlorophenyl)-6-(propan-2-ylamino)pyrimidin-2-yl]-5-methylpyrazole-3-carboxylate
CID 141611311
Ethyl 7-chloro-2-(3-cyano-2-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 157038271
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
CID 163243496
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
CID 163243648
3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 163243719

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate (CID 163243958) is ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C.
What is the InChIKey of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
The InChIKey is NSUGSMSDJUSIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-5-27-18(26)14-10-16(23-25(14)4)28-24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24).
What are the key properties of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate?
ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 163243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).