ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate

C21H29N5O4S — CID 59993172

IUPACethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1N(C)C
InChIInChI=1S/C21H29N5O4S/c1-5-30-21(27)18-15-22-19(23-20(18)24(3)4)16(2)25-11-13-26(14-12-25)31(28,29)17-9-7-6-8-10-17/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyZRYTVMRGJXDMHN-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate

ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate (PubChem CID 59993172) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate
PubChem CID59993172
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nameethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1N(C)C
InChIInChI=1S/C21H29N5O4S/c1-5-30-21(27)18-15-22-19(23-20(18)24(3)4)16(2)25-11-13-26(14-12-25)31(28,29)17-9-7-6-8-10-17/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyZRYTVMRGJXDMHN-UHFFFAOYSA-N
XLogP1.79
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate (CID 59993172) is ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1N(C)C.
What is the InChIKey of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
The InChIKey is ZRYTVMRGJXDMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-5-30-21(27)18-15-22-19(23-20(18)24(3)4)16(2)25-11-13-26(14-12-25)31(28,29)17-9-7-6-8-10-17/h6-10,15-16H,5,11-14H2,1-4H3.
What are the key properties of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate?
ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylate is sourced from PubChem (CID 59993172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).