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

C19H25N5O4S — CID 59993333

IUPAC2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)c(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N5O4S/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/h4-8,13-14H,9-12H2,1-3H3,(H,25,26)
InChIKeyCSAZLIBWJRRWPY-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.31
Rot. Bonds6

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

2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid (PubChem CID 59993333) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid
PubChem CID59993333
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid
SMILESCC(c1ncc(C(=O)O)c(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N5O4S/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/h4-8,13-14H,9-12H2,1-3H3,(H,25,26)
InChIKeyCSAZLIBWJRRWPY-UHFFFAOYSA-N
XLogP1.31
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.31
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?
The IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid (CID 59993333) is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid is 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?
The InChIKey is CSAZLIBWJRRWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/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/h4-8,13-14H,9-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid?
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(dimethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 419.51 g/mol, XLogP of 1.31, 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 is sourced from PubChem (CID 59993333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).