ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N3O7 — CID 55528706

IUPACethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H27N3O7/c1-3-29-19(26)16-14(23-21(28)24-18(16)15-9-6-10-30-15)11-31-20(27)17(22-12(2)25)13-7-4-5-8-13/h6,9-10,13,17-18H,3-5,7-8,11H2,1-2H3,(H,22,25)(H2,23,24,28)
InChIKeyLHAPGVNDEKJCGP-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.69
Rot. Bonds8

About ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55528706) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55528706
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Nameethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H27N3O7/c1-3-29-19(26)16-14(23-21(28)24-18(16)15-9-6-10-30-15)11-31-20(27)17(22-12(2)25)13-7-4-5-8-13/h6,9-10,13,17-18H,3-5,7-8,11H2,1-2H3,(H,22,25)(H2,23,24,28)
InChIKeyLHAPGVNDEKJCGP-UHFFFAOYSA-N
XLogP1.69
TPSA135.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55528706) is ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LHAPGVNDEKJCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-3-29-19(26)16-14(23-21(28)24-18(16)15-9-6-10-30-15)11-31-20(27)17(22-12(2)25)13-7-4-5-8-13/h6,9-10,13,17-18H,3-5,7-8,11H2,1-2H3,(H,22,25)(H2,23,24,28).
What are the key properties of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55528706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).