ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19N3O5S — CID 4875653

IUPACethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)NC1C
InChIInChI=1S/C16H19N3O5S/c1-4-23-15(21)12-9(2)18-16(22)19-11(12)8-24-14(20)10-6-5-7-17-13(10)25-3/h5-7,9H,4,8H2,1-3H3,(H2,18,19,22)
InChIKeyAYEXFFOSCBMASS-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.48
Rot. Bonds6

About ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4875653) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4875653
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)NC1C
InChIInChI=1S/C16H19N3O5S/c1-4-23-15(21)12-9(2)18-16(22)19-11(12)8-24-14(20)10-6-5-7-17-13(10)25-3/h5-7,9H,4,8H2,1-3H3,(H2,18,19,22)
InChIKeyAYEXFFOSCBMASS-UHFFFAOYSA-N
XLogP1.48
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4875653) is ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AYEXFFOSCBMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-4-23-15(21)12-9(2)18-16(22)19-11(12)8-24-14(20)10-6-5-7-17-13(10)25-3/h5-7,9H,4,8H2,1-3H3,(H2,18,19,22).
What are the key properties of ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4875653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).