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

C17H15N3O6 — CID 8651961

IUPACethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(Cc3ccccc3[N+](=O)[O-])c(=O)c12
InChIInChI=1S/C17H15N3O6/c1-3-25-17(22)13-10(2)26-15-14(13)16(21)19(9-18-15)8-11-6-4-5-7-12(11)20(23)24/h4-7,9H,3,8H2,1-2H3
InChIKeyOQNUVDHDPPQSTQ-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.43
Rot. Bonds5

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

ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8651961) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID8651961
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Nameethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2ncn(Cc3ccccc3[N+](=O)[O-])c(=O)c12
InChIInChI=1S/C17H15N3O6/c1-3-25-17(22)13-10(2)26-15-14(13)16(21)19(9-18-15)8-11-6-4-5-7-12(11)20(23)24/h4-7,9H,3,8H2,1-2H3
InChIKeyOQNUVDHDPPQSTQ-UHFFFAOYSA-N
XLogP2.43
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-4-oxo-3-[(E)-3-phenylprop-2-enyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381194
ethyl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651847
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652407
ethyl 3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652437
ethyl 3-[2-[benzyl(ethyl)amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651678
ethyl 3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8653277
ethyl 3-(2-cyanoethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35341972
ethyl 6-methyl-4-oxo-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 8978422
ethyl 3-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652447
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 6-methyl-4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 8652212

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 8651961) is ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2ncn(Cc3ccccc3[N+](=O)[O-])c(=O)c12.
What is the InChIKey of ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OQNUVDHDPPQSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-3-25-17(22)13-10(2)26-15-14(13)16(21)19(9-18-15)8-11-6-4-5-7-12(11)20(23)24/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8651961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).