methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate

C10H14N2O3S — CID 42796681

IUPACmethyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(C)cc(=O)n1C
InChIInChI=1S/C10H14N2O3S/c1-6-5-8(13)12(3)10(11-6)16-7(2)9(14)15-4/h5,7H,1-4H3
InChIKeyLBLULBHVUHYZFF-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.74
Rot. Bonds3

About methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate

methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 42796681) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
PubChem CID42796681
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(C)cc(=O)n1C
InChIInChI=1S/C10H14N2O3S/c1-6-5-8(13)12(3)10(11-6)16-7(2)9(14)15-4/h5,7H,1-4H3
InChIKeyLBLULBHVUHYZFF-UHFFFAOYSA-N
XLogP0.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanoate
CID 51934014
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 42739075
N-cyclopropyl-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739447
methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 7475408
methyl (2S)-2-[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylpropanoate
CID 7347655
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)butanamide
CID 42739472
N-butan-2-yl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739350
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(3,3-diphenylpropyl)butanamide
CID 42739469
methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 97042242
methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate
CID 3404928
5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739353

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate (CID 42796681) is methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(C)Sc1nc(C)cc(=O)n1C.
What is the InChIKey of methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is LBLULBHVUHYZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6-5-8(13)12(3)10(11-6)16-7(2)9(14)15-4/h5,7H,1-4H3.
What are the key properties of methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 242.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 42796681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).