ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate

C21H29N5O4S — CID 53490630

IUPACethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1
InChIInChI=1S/C21H29N5O4S/c1-4-30-19(27)14-25-9-11-26(12-10-25)21-23-13-18(20(22)24-21)31(28,29)17-7-5-16(6-8-17)15(2)3/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyOWYCMCGIBSEMHI-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.70
Rot. Bonds7

About ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate

ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate (PubChem CID 53490630) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate
PubChem CID53490630
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nameethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1
InChIInChI=1S/C21H29N5O4S/c1-4-30-19(27)14-25-9-11-26(12-10-25)21-23-13-18(20(22)24-21)31(28,29)17-7-5-16(6-8-17)15(2)3/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyOWYCMCGIBSEMHI-UHFFFAOYSA-N
XLogP1.70
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate (CID 53490630) is ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1.
What is the InChIKey of ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate?
The InChIKey is OWYCMCGIBSEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-4-30-19(27)14-25-9-11-26(12-10-25)21-23-13-18(20(22)24-21)31(28,29)17-7-5-16(6-8-17)15(2)3/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate has a molecular weight of 447.56 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 53490630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).