ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O5S — CID 2978546

IUPACethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C19H24N2O5S/c1-5-26-18(23)16-14(9-27-10-15(22)25-4)20-19(24)21-17(16)13-8-11(2)6-7-12(13)3/h6-8,17H,5,9-10H2,1-4H3,(H2,20,21,24)
InChIKeyGCKQWWMFAYUGEH-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.38
Rot. Bonds7

About ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2978546) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2978546
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C19H24N2O5S/c1-5-26-18(23)16-14(9-27-10-15(22)25-4)20-19(24)21-17(16)13-8-11(2)6-7-12(13)3/h6-8,17H,5,9-10H2,1-4H3,(H2,20,21,24)
InChIKeyGCKQWWMFAYUGEH-UHFFFAOYSA-N
XLogP2.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2978546) is ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GCKQWWMFAYUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-26-18(23)16-14(9-27-10-15(22)25-4)20-19(24)21-17(16)13-8-11(2)6-7-12(13)3/h6-8,17H,5,9-10H2,1-4H3,(H2,20,21,24).
What are the key properties of ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenyl)-6-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2978546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).