ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C13H13N3O4 — CID 35341972

IUPACethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(CCC#N)c(=O)c12
InChIInChI=1S/C13H13N3O4/c1-3-19-13(18)9-8(2)20-11-10(9)12(17)16(7-15-11)6-4-5-14/h7H,3-4,6H2,1-2H3
InChIKeyBXULVXFSBAQSKP-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.39
Rot. Bonds4

About ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 35341972) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID35341972
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(CCC#N)c(=O)c12
InChIInChI=1S/C13H13N3O4/c1-3-19-13(18)9-8(2)20-11-10(9)12(17)16(7-15-11)6-4-5-14/h7H,3-4,6H2,1-2H3
InChIKeyBXULVXFSBAQSKP-UHFFFAOYSA-N
XLogP1.39
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651206
ethyl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651847
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 43051011
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652407
ethyl 6-methyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381194
ethyl 6-methyl-4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 8652212
ethyl 3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651264
ethyl 3-[2-[benzyl(ethyl)amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651678
ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651961
ethyl 3-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8653323
ethyl 3-[2-(4-methoxyanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651463
ethyl 3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 35341972) is ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncn(CCC#N)c(=O)c12.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BXULVXFSBAQSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-19-13(18)9-8(2)20-11-10(9)12(17)16(7-15-11)6-4-5-14/h7H,3-4,6H2,1-2H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 35341972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).