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

C17H16ClN5O2S — CID 163243496

IUPAC5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cc(C(=O)O)nn2C)n1
InChIInChI=1S/C17H16ClN5O2S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-26-14-8-12(16(24)25)21-23(14)3/h4-8H,1-3H3,(H,24,25)(H,19,20,22)
InChIKeyBOYXNZGMLIGWEV-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.96
Rot. Bonds5

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

5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid (PubChem CID 163243496) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
PubChem CID163243496
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cc(C(=O)O)nn2C)n1
InChIInChI=1S/C17H16ClN5O2S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-26-14-8-12(16(24)25)21-23(14)3/h4-8H,1-3H3,(H,24,25)(H,19,20,22)
InChIKeyBOYXNZGMLIGWEV-UHFFFAOYSA-N
XLogP3.96
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid (CID 163243496) is 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cc(C(=O)O)nn2C)n1.
What is the InChIKey of 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid?
The InChIKey is BOYXNZGMLIGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-26-14-8-12(16(24)25)21-23(14)3/h4-8H,1-3H3,(H,24,25)(H,19,20,22).
What are the key properties of 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid?
5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid has a molecular weight of 389.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 163243496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).