2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane

C21H31N5O4S — CID 91502726

IUPAC2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane
SMILESCC.CC(c1ncc(C(=O)O)c(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N5O4S.C2H6/c1-14(17-20-13-16(19(25)26)18(21-17)22(2)3)23-9-11-24(12-10-23)29(27,28)15-7-5-4-6-8-15;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,25,26);1-2H3
InChIKeyHJHPUSWCHODMPD-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane

2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane (PubChem CID 91502726) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane
PubChem CID91502726
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane
SMILESCC.CC(c1ncc(C(=O)O)c(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N5O4S.C2H6/c1-14(17-20-13-16(19(25)26)18(21-17)22(2)3)23-9-11-24(12-10-23)29(27,28)15-7-5-4-6-8-15;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,25,26);1-2H3
InChIKeyHJHPUSWCHODMPD-UHFFFAOYSA-N
XLogP2.33
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane?
The IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane (CID 91502726) is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane.
What is the SMILES notation for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane?
The canonical SMILES for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane is CC.CC(c1ncc(C(=O)O)c(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane?
The InChIKey is HJHPUSWCHODMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S.C2H6/c1-14(17-20-13-16(19(25)26)18(21-17)22(2)3)23-9-11-24(12-10-23)29(27,28)15-7-5-4-6-8-15;1-2/h4-8,13-14H,9-12H2,1-3H3,(H,25,26);1-2H3.
What are the key properties of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane?
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane has a molecular weight of 449.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid;ethane is sourced from PubChem (CID 91502726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).