4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3O3S — CID 136974464

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3S/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-19(17,18)7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyQLURPGNOZBXHMH-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.74
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136974464) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136974464
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3S/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-19(17,18)7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyQLURPGNOZBXHMH-UHFFFAOYSA-N
XLogP0.74
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(1-methylpyrrolidin-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974125
4-[(4-ethylcyclohexyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974289
4-(piperidin-4-ylmethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136977753
4-(2-cyclopropylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976147
4-[(2-methylcyclopentyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136998916
4-(2-cyclohexylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974200
4-[(2-methyloxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136905786
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975670
4-[(2-amino-2-cyclopropylethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989480
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
4-[(1-methylcyclopentyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975733

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136974464) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC2CCS(=O)(=O)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is QLURPGNOZBXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-19(17,18)7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 285.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136974464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).