2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one

C17H22N4O3S — CID 136673299

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C17H22N4O3S/c1-12-13(2)18-17(20-16(12)22)19-14-8-10-21(11-9-14)25(23,24)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H2,18,19,20,22)
InChIKeyYKUYPLOFSNDYCJ-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.65
Rot. Bonds4

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136673299) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136673299
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C17H22N4O3S/c1-12-13(2)18-17(20-16(12)22)19-14-8-10-21(11-9-14)25(23,24)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H2,18,19,20,22)
InChIKeyYKUYPLOFSNDYCJ-UHFFFAOYSA-N
XLogP1.65
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136673299) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is YKUYPLOFSNDYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-13(2)18-17(20-16(12)22)19-14-8-10-21(11-9-14)25(23,24)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 362.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).