[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

C17H13ClFN3O5 — CID 35490576

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O5/c1-8-13(14-15(27-8)20-7-22(2)16(14)24)17(25)26-6-12(23)21-9-3-4-11(19)10(18)5-9/h3-5,7H,6H2,1-2H3,(H,21,23)
InChIKeyFMZNSAAXOQAYSU-UHFFFAOYSA-N
MW393.76 g/mol
LogP2.42
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 35490576) has the molecular formula C17H13ClFN3O5 and a molecular weight of 393.76 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID35490576
Molecular FormulaC17H13ClFN3O5
Molecular Weight393.76 g/mol
Exact Mass393.05
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN3O5/c1-8-13(14-15(27-8)20-7-22(2)16(14)24)17(25)26-6-12(23)21-9-3-4-11(19)10(18)5-9/h3-5,7H,6H2,1-2H3,(H,21,23)
InChIKeyFMZNSAAXOQAYSU-UHFFFAOYSA-N
XLogP2.42
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35491302
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 24522998
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651858
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 43051011
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786622
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55952217
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
N-(3-acetylphenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 40660482
ethyl 3-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651914
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate (CID 35490576) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is Cc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FMZNSAAXOQAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O5/c1-8-13(14-15(27-8)20-7-22(2)16(14)24)17(25)26-6-12(23)21-9-3-4-11(19)10(18)5-9/h3-5,7H,6H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 393.76 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 35490576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).