ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate

C16H19N5O2S — CID 56720961

IUPACethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1Cc2cnc(CC)nc2C1
InChIInChI=1S/C16H19N5O2S/c1-4-13-17-6-10-8-21(9-12(10)19-13)14-11(15(22)23-5-2)7-18-16(20-14)24-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWYGMXJZGOAYMTD-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 56720961) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID56720961
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Nameethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1Cc2cnc(CC)nc2C1
InChIInChI=1S/C16H19N5O2S/c1-4-13-17-6-10-8-21(9-12(10)19-13)14-11(15(22)23-5-2)7-18-16(20-14)24-3/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWYGMXJZGOAYMTD-UHFFFAOYSA-N
XLogP2.25
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 56720961) is ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1Cc2cnc(CC)nc2C1.
What is the InChIKey of ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is WYGMXJZGOAYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-13-17-6-10-8-21(9-12(10)19-13)14-11(15(22)23-5-2)7-18-16(20-14)24-3/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 345.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 56720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).