[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H21N5O4S — CID 2372988

IUPAC[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1
InChIInChI=1S/C20H21N5O4S/c1-12-9-13(2)22-20(21-12)25-17(10-14(3)24-25)23-18(27)11-29-19(28)7-6-15(26)16-5-4-8-30-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,27)
InChIKeyVPECLPRIEROURB-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.79
Rot. Bonds8

About [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2372988) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2372988
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1
InChIInChI=1S/C20H21N5O4S/c1-12-9-13(2)22-20(21-12)25-17(10-14(3)24-25)23-18(27)11-29-19(28)7-6-15(26)16-5-4-8-30-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,27)
InChIKeyVPECLPRIEROURB-UHFFFAOYSA-N
XLogP2.79
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2372988) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1.
What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is VPECLPRIEROURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-9-13(2)22-20(21-12)25-17(10-14(3)24-25)23-18(27)11-29-19(28)7-6-15(26)16-5-4-8-30-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,23,27).
What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 427.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2372988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).