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

C11H17N3O3S — CID 136976507

IUPAC4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2CCCS2(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-2-9-13-10(6-11(15)14-9)12-7-8-4-3-5-18(8,16)17/h6,8H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyGOWIVXSBHDLXLZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.32
Rot. Bonds4

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

4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136976507) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136976507
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2CCCS2(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-2-9-13-10(6-11(15)14-9)12-7-8-4-3-5-18(8,16)17/h6,8H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyGOWIVXSBHDLXLZ-UHFFFAOYSA-N
XLogP0.32
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylmethylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136973540
2-ethyl-4-[(4-ethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136974286
2-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 137016321
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 81047206
4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956953
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 81046764
2-ethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879297
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 81046838
6-chloro-2-cyclopropyl-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidin-4-amine
CID 81040901
4-[(2-aminocyclohexyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136977664
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (CID 136976507) is 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NCC2CCCS2(=O)=O)cc(=O)[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is GOWIVXSBHDLXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-9-13-10(6-11(15)14-9)12-7-8-4-3-5-18(8,16)17/h6,8H,2-5,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 271.34 g/mol, XLogP of 0.32, 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-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136976507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).