ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate

C18H16N2O5S — CID 990594

IUPACethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H16N2O5S/c1-4-23-17(22)13-9-19-18(26-3)20-16(13)24-11-5-6-12-10(2)7-15(21)25-14(12)8-11/h5-9H,4H2,1-3H3
InChIKeyXAMGLYMYPDRVJS-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 990594) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID990594
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H16N2O5S/c1-4-23-17(22)13-9-19-18(26-3)20-16(13)24-11-5-6-12-10(2)7-15(21)25-14(12)8-11/h5-9H,4H2,1-3H3
InChIKeyXAMGLYMYPDRVJS-UHFFFAOYSA-N
XLogP3.58
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methyl-2-oxochromen-7-yl)oxymethyl]furan-3-carboxylate
CID 39903274
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
7-[(3-amino-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 16782298
7-(5-bromopyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 66317999
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
7-(6-amino-2-methylpyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 80866814
7-[(2-chloro-5-methyl-4-pyridinyl)oxy]-4-methylchromen-2-one
CID 83269220
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
CID 13458179
7-[(6-bromo-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 63963411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate (CID 990594) is ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is XAMGLYMYPDRVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-4-23-17(22)13-9-19-18(26-3)20-16(13)24-11-5-6-12-10(2)7-15(21)25-14(12)8-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 990594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).