tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate

C15H21N5O5S — CID 71473226

IUPACtert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate
SMILESCOc1cc(Nc2cc(C)nn2C(=O)OC(C)(C)C)nc(S(C)(=O)=O)n1
InChIInChI=1S/C15H21N5O5S/c1-9-7-11(20(19-9)14(21)25-15(2,3)4)16-10-8-12(24-5)18-13(17-10)26(6,22)23/h7-8H,1-6H3,(H,16,17,18)
InChIKeyYBNYBPNJCPLTQC-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.92
Rot. Bonds4

About tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate

tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate (PubChem CID 71473226) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate
PubChem CID71473226
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Nametert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate
SMILESCOc1cc(Nc2cc(C)nn2C(=O)OC(C)(C)C)nc(S(C)(=O)=O)n1
InChIInChI=1S/C15H21N5O5S/c1-9-7-11(20(19-9)14(21)25-15(2,3)4)16-10-8-12(24-5)18-13(17-10)26(6,22)23/h7-8H,1-6H3,(H,16,17,18)
InChIKeyYBNYBPNJCPLTQC-UHFFFAOYSA-N
XLogP1.92
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate (CID 71473226) is tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate is COc1cc(Nc2cc(C)nn2C(=O)OC(C)(C)C)nc(S(C)(=O)=O)n1.
What is the InChIKey of tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate?
The InChIKey is YBNYBPNJCPLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-9-7-11(20(19-9)14(21)25-15(2,3)4)16-10-8-12(24-5)18-13(17-10)26(6,22)23/h7-8H,1-6H3,(H,16,17,18).
What are the key properties of tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate?
tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 71473226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).