ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

C16H18N2O3S — CID 46838739

IUPACethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1-c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(19)13-10(2)17-16(22-4)18-14(13)11-6-8-12(20-3)9-7-11/h6-9H,5H2,1-4H3
InChIKeyKJRUCRXKWIUCAB-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 46838739) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID46838739
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1-c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(19)13-10(2)17-16(22-4)18-14(13)11-6-8-12(20-3)9-7-11/h6-9H,5H2,1-4H3
InChIKeyKJRUCRXKWIUCAB-UHFFFAOYSA-N
XLogP3.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 705813
1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 701556
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
Ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 718387
3-[[4-(4-Methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 1265466
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035227
(Z)-4-[4-[[5-ethoxycarbonyl-4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035233
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 694596
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 21713222
Ethyl {[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 993326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 46838739) is ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is KJRUCRXKWIUCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-5-21-15(19)13-10(2)17-16(22-4)18-14(13)11-6-8-12(20-3)9-7-11/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 46838739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).