2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide

C25H27N3O5 — CID 99743879

IUPAC2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCCOc1ccccc1[C@H]1NC(=O)N(CC(=O)NCCCc2ccccc2)C2=C1C(=O)OC2
InChIInChI=1S/C25H27N3O5/c1-2-32-20-13-7-6-12-18(20)23-22-19(16-33-24(22)30)28(25(31)27-23)15-21(29)26-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,23H,2,8,11,14-16H2,1H3,(H,26,29)(H,27,31)/t23-/m1/s1
InChIKeyCNTSTXLFNRIRHB-HSZRJFAPSA-N
MW449.51 g/mol
LogP2.71
Rot. Bonds9

About 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide

2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 99743879) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID99743879
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCCOc1ccccc1[C@H]1NC(=O)N(CC(=O)NCCCc2ccccc2)C2=C1C(=O)OC2
InChIInChI=1S/C25H27N3O5/c1-2-32-20-13-7-6-12-18(20)23-22-19(16-33-24(22)30)28(25(31)27-23)15-21(29)26-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,23H,2,8,11,14-16H2,1H3,(H,26,29)(H,27,31)/t23-/m1/s1
InChIKeyCNTSTXLFNRIRHB-HSZRJFAPSA-N
XLogP2.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91895032
N-(2-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91895010
2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 99744718
2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 99747879
2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 99743857
2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide
CID 99747880
2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 99743854
N-(4-chloro-2-fluorophenyl)-2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743850
2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 99743756
2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 99743767
N-[2-(4-chlorophenyl)ethyl]-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743672
4-(2-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887130

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide (CID 99743879) is 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide is CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)NCCCc2ccccc2)C2=C1C(=O)OC2.
What is the InChIKey of 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is CNTSTXLFNRIRHB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-32-20-13-7-6-12-18(20)23-22-19(16-33-24(22)30)28(25(31)27-23)15-21(29)26-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,23H,2,8,11,14-16H2,1H3,(H,26,29)(H,27,31)/t23-/m1/s1.
What are the key properties of 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide?
2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 449.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 99743879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).