2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one

C17H24N6O3S — CID 66504259

IUPAC2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C17H24N6O3S/c1-12-14(10-18-17(19-12)22-6-4-21(2)5-7-22)15-9-16(24)23(20-15)13-3-8-27(25,26)11-13/h9-10,13,20H,3-8,11H2,1-2H3
InChIKeyXIDLALCVYBMJTJ-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.05
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one

2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504259) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504259
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C17H24N6O3S/c1-12-14(10-18-17(19-12)22-6-4-21(2)5-7-22)15-9-16(24)23(20-15)13-3-8-27(25,26)11-13/h9-10,13,20H,3-8,11H2,1-2H3
InChIKeyXIDLALCVYBMJTJ-UHFFFAOYSA-N
XLogP0.05
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504259) is 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one is Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is XIDLALCVYBMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-12-14(10-18-17(19-12)22-6-4-21(2)5-7-22)15-9-16(24)23(20-15)13-3-8-27(25,26)11-13/h9-10,13,20H,3-8,11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 392.49 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).