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

C9H13N3O3S — CID 136955978

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3S/c1-6-10-8(4-9(13)11-6)12-7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyZJAZMTABHMOMHJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.32
Rot. Bonds2

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

4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136955978) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136955978
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3S/c1-6-10-8(4-9(13)11-6)12-7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyZJAZMTABHMOMHJ-UHFFFAOYSA-N
XLogP-0.32
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one
CID 63794559
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 135799424
4-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136048246
4-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136048247
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136568137
6-{[(1,1-Dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}-2-methylpyrimidin-4-ol
CID 136663824
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 136674381
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 136674382
2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726591
2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726598
2-ethyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726600
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methyl-1H-pyrimidin-6-one
CID 136733805

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136955978) is 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC2CCS(=O)(=O)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZJAZMTABHMOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-6-10-8(4-9(13)11-6)12-7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 243.29 g/mol, XLogP of -0.32, 2 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)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136955978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).