N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide

C23H21N3O5 — CID 99743671

IUPACN-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(C)cc3)C3=C2COC3=O)c1
InChIInChI=1S/C23H21N3O5/c1-13-6-8-15(9-7-13)21-20-18(12-31-22(20)29)26(23(30)25-21)11-19(28)24-17-5-3-4-16(10-17)14(2)27/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1
InChIKeyVAESDFZHUXGKTB-NRFANRHFSA-N
MW419.44 g/mol
LogP2.71
Rot. Bonds5

About N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide

N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 99743671) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID99743671
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(C)cc3)C3=C2COC3=O)c1
InChIInChI=1S/C23H21N3O5/c1-13-6-8-15(9-7-13)21-20-18(12-31-22(20)29)26(23(30)25-21)11-19(28)24-17-5-3-4-16(10-17)14(2)27/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1
InChIKeyVAESDFZHUXGKTB-NRFANRHFSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365658
N-(3,5-difluorophenyl)-2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743701
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744681
2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744680
2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 99744677
N-(3-bromophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894871
N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95184661
N-(2-ethyl-6-methylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743659
2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 91894862
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 99743571
2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 53334075
2-[(4R)-4-(2,5-dimethylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 95184632

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 99743671) is N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is CC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(C)cc3)C3=C2COC3=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is VAESDFZHUXGKTB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-6-8-15(9-7-13)21-20-18(12-31-22(20)29)26(23(30)25-21)11-19(28)24-17-5-3-4-16(10-17)14(2)27/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 99743671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).