ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate

C16H16N2O3S — CID 71224457

IUPACethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)Cc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-3-21-15(20)12-10-17-16(22-2)18-14(12)13(19)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyKJBFGGWEWLKOQW-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate (PubChem CID 71224457) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
PubChem CID71224457
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)Cc1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-3-21-15(20)12-10-17-16(22-2)18-14(12)13(19)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyKJBFGGWEWLKOQW-UHFFFAOYSA-N
XLogP2.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
CID 71224266
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108775502
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate (CID 71224457) is ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate?
The InChIKey is KJBFGGWEWLKOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-21-15(20)12-10-17-16(22-2)18-14(12)13(19)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).