2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide

C23H23N3O5 — CID 99747880

IUPAC2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)N(C)c2ccccc2)C2=C1C(=O)OC2
InChIInChI=1S/C23H23N3O5/c1-3-30-18-12-8-7-11-16(18)21-20-17(14-31-22(20)28)26(23(29)24-21)13-19(27)25(2)15-9-5-4-6-10-15/h4-12,21H,3,13-14H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyVQTZAAFQSLDYBD-NRFANRHFSA-N
MW421.45 g/mol
LogP2.63
Rot. Bonds6

About 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide

2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 99747880) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID99747880
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide
SMILESCCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)N(C)c2ccccc2)C2=C1C(=O)OC2
InChIInChI=1S/C23H23N3O5/c1-3-30-18-12-8-7-11-16(18)21-20-17(14-31-22(20)28)26(23(29)24-21)13-19(27)25(2)15-9-5-4-6-10-15/h4-12,21H,3,13-14H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyVQTZAAFQSLDYBD-NRFANRHFSA-N
XLogP2.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 99743879
2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide
CID 91894858
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
N-ethyl-N-(4-ethylphenyl)-2-[(4S)-4-(2-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 125128297
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-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91895032
2-[(4R)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 99743855
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-[(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
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-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 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) is 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide is CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)N(C)c2ccccc2)C2=C1C(=O)OC2.
What is the InChIKey of 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is VQTZAAFQSLDYBD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-3-30-18-12-8-7-11-16(18)21-20-17(14-31-22(20)28)26(23(29)24-21)13-19(27)25(2)15-9-5-4-6-10-15/h4-12,21H,3,13-14H2,1-2H3,(H,24,29)/t21-/m0/s1.
What are the key properties of 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide?
2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 421.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 99747880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).