ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate

C9H14N2O3S — CID 59686677

IUPACethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)CC1=CNC(SC)NC1=O
InChIInChI=1S/C9H14N2O3S/c1-3-14-7(12)4-6-5-10-9(15-2)11-8(6)13/h5,9-10H,3-4H2,1-2H3,(H,11,13)
InChIKeyBTMKBZWEYSSMIP-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.19
Rot. Bonds4

About ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate

ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate (PubChem CID 59686677) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate
PubChem CID59686677
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)CC1=CNC(SC)NC1=O
InChIInChI=1S/C9H14N2O3S/c1-3-14-7(12)4-6-5-10-9(15-2)11-8(6)13/h5,9-10H,3-4H2,1-2H3,(H,11,13)
InChIKeyBTMKBZWEYSSMIP-UHFFFAOYSA-N
XLogP0.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate (CID 59686677) is ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate is CCOC(=O)CC1=CNC(SC)NC1=O.
What is the InChIKey of ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate?
The InChIKey is BTMKBZWEYSSMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-3-14-7(12)4-6-5-10-9(15-2)11-8(6)13/h5,9-10H,3-4H2,1-2H3,(H,11,13).
What are the key properties of ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate?
ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate has a molecular weight of 230.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 59686677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).