ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate

C14H14N2O2S — CID 12690146

IUPACethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1-c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-3-18-13(17)11-9-15-14(19-2)16-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyPKBMJWGJJKMJHG-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate (PubChem CID 12690146) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate
PubChem CID12690146
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1-c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-3-18-13(17)11-9-15-14(19-2)16-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyPKBMJWGJJKMJHG-UHFFFAOYSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Methyl 2-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 901165
2-Amino-4-phenylpyrimidine-5-carboxylic acid
CID 254927
2,4-Diphenyl-5-pyrimidinecarboxylic acid
CID 1487224
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
Ethyl 4-amino-2-[(2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl)sulfanyl]pyrimidine-5-carboxylate
CID 3140425
Ethyl 4-benzyl-2-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
CID 44320289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate (CID 12690146) is ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate?
The InChIKey is PKBMJWGJJKMJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-3-18-13(17)11-9-15-14(19-2)16-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 12690146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).