ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

C17H23N5O4S — CID 53025956

IUPACethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C17H23N5O4S/c1-4-26-16(23)14-12(2)15(13(3)20-14)27(24,25)22-10-8-21(9-11-22)17-18-6-5-7-19-17/h5-7,20H,4,8-11H2,1-3H3
InChIKeyXYDHIALSXMGWRR-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.11
Rot. Bonds5

About ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 53025956) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID53025956
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Nameethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C17H23N5O4S/c1-4-26-16(23)14-12(2)15(13(3)20-14)27(24,25)22-10-8-21(9-11-22)17-18-6-5-7-19-17/h5-7,20H,4,8-11H2,1-3H3
InChIKeyXYDHIALSXMGWRR-UHFFFAOYSA-N
XLogP1.11
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate (CID 53025956) is ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is XYDHIALSXMGWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-4-26-16(23)14-12(2)15(13(3)20-14)27(24,25)22-10-8-21(9-11-22)17-18-6-5-7-19-17/h5-7,20H,4,8-11H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).