3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one

C12H17N3O3S — CID 57133759

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
SMILES[H]/N=C/C(=O)C(Sc1nc(OC)cc(OC)n1)C(C)C
InChIInChI=1S/C12H17N3O3S/c1-7(2)11(8(16)6-13)19-12-14-9(17-3)5-10(15-12)18-4/h5-7,11,13H,1-4H3/b13-6+
InChIKeyUADNSVPKFOWTKP-AWNIVKPZSA-N
MW283.35 g/mol
LogP1.83
Rot. Bonds7

About 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one

3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one (PubChem CID 57133759) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
PubChem CID57133759
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
SMILES[H]/N=C/C(=O)C(Sc1nc(OC)cc(OC)n1)C(C)C
InChIInChI=1S/C12H17N3O3S/c1-7(2)11(8(16)6-13)19-12-14-9(17-3)5-10(15-12)18-4/h5-7,11,13H,1-4H3/b13-6+
InChIKeyUADNSVPKFOWTKP-AWNIVKPZSA-N
XLogP1.83
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one (CID 57133759) is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one is [H]/N=C/C(=O)C(Sc1nc(OC)cc(OC)n1)C(C)C.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one?
The InChIKey is UADNSVPKFOWTKP-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(2)11(8(16)6-13)19-12-14-9(17-3)5-10(15-12)18-4/h5-7,11,13H,1-4H3/b13-6+.
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one?
3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one has a molecular weight of 283.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one is sourced from PubChem (CID 57133759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).