4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

C21H27N5O3S — CID 110250874

IUPAC4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCNc1cc(C2CC(=O)N(C)C2)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C21H27N5O3S/c1-22-19-13-18(16-12-20(27)25(2)14-16)23-21(24-19)15-8-10-26(11-9-15)30(28,29)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,22,23,24)
InChIKeySXRNKLVYLHDRRK-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.03
Rot. Bonds5

About 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one

4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (PubChem CID 110250874) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
PubChem CID110250874
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
SMILESCNc1cc(C2CC(=O)N(C)C2)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C21H27N5O3S/c1-22-19-13-18(16-12-20(27)25(2)14-16)23-21(24-19)15-8-10-26(11-9-15)30(28,29)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,22,23,24)
InChIKeySXRNKLVYLHDRRK-UHFFFAOYSA-N
XLogP2.03
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one (CID 110250874) is 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is CNc1cc(C2CC(=O)N(C)C2)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
The InChIKey is SXRNKLVYLHDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-22-19-13-18(16-12-20(27)25(2)14-16)23-21(24-19)15-8-10-26(11-9-15)30(28,29)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one?
4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one has a molecular weight of 429.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 110250874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).