ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate

C15H15N3O3S — CID 747731

IUPACethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)11-8-17-15(18-13(11)16)22-9-12(19)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,16,17,18)
InChIKeyKVJQVOWSLKHYOA-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate (PubChem CID 747731) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate
PubChem CID747731
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)11-8-17-15(18-13(11)16)22-9-12(19)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,16,17,18)
InChIKeyKVJQVOWSLKHYOA-UHFFFAOYSA-N
XLogP2.21
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
4-Amino-2-(4-tert-butyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 801317
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
4-Amino-2-(1-oxo-1,2,3,4-tetrahydro-naphthalen-2-ylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 655515
Ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 629574
Pyrimidine-5-carboxylic acid, 4-amino-2-[3-(4-chlorophenyl)-3-oxo-1-propenylthio]-, ethyl ester
CID 5376454
ethyl 2-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-enylthio]-4-aminopyrimidine-5-car boxylate
CID 5716603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate (CID 747731) is ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate?
The InChIKey is KVJQVOWSLKHYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-21-14(20)11-8-17-15(18-13(11)16)22-9-12(19)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-phenacylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 747731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).