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

C18H15N3O4 — CID 8652407

IUPACethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(Cc3cccc(C#N)c3)c(=O)c12
InChIInChI=1S/C18H15N3O4/c1-3-24-18(23)14-11(2)25-16-15(14)17(22)21(10-20-16)9-13-6-4-5-12(7-13)8-19/h4-7,10H,3,9H2,1-2H3
InChIKeyPKTMUPQWWGSJQG-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.39
Rot. Bonds4

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

ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8652407) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID8652407
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Nameethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(Cc3cccc(C#N)c3)c(=O)c12
InChIInChI=1S/C18H15N3O4/c1-3-24-18(23)14-11(2)25-16-15(14)17(22)21(10-20-16)9-13-6-4-5-12(7-13)8-19/h4-7,10H,3,9H2,1-2H3
InChIKeyPKTMUPQWWGSJQG-UHFFFAOYSA-N
XLogP2.39
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 8652407) is ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncn(Cc3cccc(C#N)c3)c(=O)c12.
What is the InChIKey of ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PKTMUPQWWGSJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-3-24-18(23)14-11(2)25-16-15(14)17(22)21(10-20-16)9-13-6-4-5-12(7-13)8-19/h4-7,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8652407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).