ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate

C13H12N4O3S — CID 71224266

IUPACethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)c1cnccn1
InChIInChI=1S/C13H12N4O3S/c1-3-20-12(19)8-6-16-13(21-2)17-10(8)11(18)9-7-14-4-5-15-9/h4-7H,3H2,1-2H3
InChIKeyCUNHYVWOZKFNKO-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate (PubChem CID 71224266) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
PubChem CID71224266
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Nameethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1C(=O)c1cnccn1
InChIInChI=1S/C13H12N4O3S/c1-3-20-12(19)8-6-16-13(21-2)17-10(8)11(18)9-7-14-4-5-15-9/h4-7H,3H2,1-2H3
InChIKeyCUNHYVWOZKFNKO-UHFFFAOYSA-N
XLogP1.40
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
ethyl 4-(1-adamantylcarbamoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 162470263
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 2,7-bis(methylsulfanyl)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137362767
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate (CID 71224266) is ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1C(=O)c1cnccn1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate?
The InChIKey is CUNHYVWOZKFNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-3-20-12(19)8-6-16-13(21-2)17-10(8)11(18)9-7-14-4-5-15-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71224266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).