ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H17N5O3S2 — CID 655387

IUPACethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N
InChIInChI=1S/C16H17N5O3S2/c1-4-24-15(23)11-6-19-16(21-13(11)18)25-7-12(22)20-14-10(5-17)8(2)9(3)26-14/h6H,4,7H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyMATFOBNRVJUULI-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 655387) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID655387
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Nameethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N
InChIInChI=1S/C16H17N5O3S2/c1-4-24-15(23)11-6-19-16(21-13(11)18)25-7-12(22)20-14-10(5-17)8(2)9(3)26-14/h6H,4,7H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyMATFOBNRVJUULI-UHFFFAOYSA-N
XLogP2.52
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 655387) is ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is MATFOBNRVJUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-4-24-15(23)11-6-19-16(21-13(11)18)25-7-12(22)20-14-10(5-17)8(2)9(3)26-14/h6H,4,7H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 655387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).