2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C23H27N5O3S — CID 59576918

IUPAC2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H27N5O3S/c1-3-28(23-25-21(16-22(29)26(23)2)18-11-13-24-14-12-18)19-8-7-15-27(17-19)32(30,31)20-9-5-4-6-10-20/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3
InChIKeyINZZLDFMTFROBM-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.52
Rot. Bonds6

About 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 59576918) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID59576918
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H27N5O3S/c1-3-28(23-25-21(16-22(29)26(23)2)18-11-13-24-14-12-18)19-8-7-15-27(17-19)32(30,31)20-9-5-4-6-10-20/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3
InChIKeyINZZLDFMTFROBM-UHFFFAOYSA-N
XLogP2.52
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 59576918) is 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is INZZLDFMTFROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-3-28(23-25-21(16-22(29)26(23)2)18-11-13-24-14-12-18)19-8-7-15-27(17-19)32(30,31)20-9-5-4-6-10-20/h4-6,9-14,16,19H,3,7-8,15,17H2,1-2H3.
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 453.57 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-3-yl]-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 59576918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).