ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C22H21FN2O4 — CID 143674446

IUPACethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCC.O=C1NC(=O)C2C(Cc3ccc(-c4ccccc4F)cc3)=CC(=O)OC2N1
InChIInChI=1S/C20H15FN2O4.C2H6/c21-15-4-2-1-3-14(15)12-7-5-11(6-8-12)9-13-10-16(24)27-19-17(13)18(25)22-20(26)23-19;1-2/h1-8,10,17,19H,9H2,(H2,22,23,25,26);1-2H3
InChIKeyPMPAFTOVOGFTAY-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.33
Rot. Bonds3

About ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 143674446) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Nameethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID143674446
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCC.O=C1NC(=O)C2C(Cc3ccc(-c4ccccc4F)cc3)=CC(=O)OC2N1
InChIInChI=1S/C20H15FN2O4.C2H6/c21-15-4-2-1-3-14(15)12-7-5-11(6-8-12)9-13-10-16(24)27-19-17(13)18(25)22-20(26)23-19;1-2/h1-8,10,17,19H,9H2,(H2,22,23,25,26);1-2H3
InChIKeyPMPAFTOVOGFTAY-UHFFFAOYSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-fluorophenyl)phenyl]methyl]-8,8a-dihydro-4aH-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317145
5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304765
1-[5-[3-(1-Methylcyclopropyl)propyl]-2,4-dioxo-7-propylidene-6,8a-dihydropyrano[2,3-d]pyrimidin-1-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 91148764
5-[[4-(2-fluorophenyl)phenyl]methyl]-6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 91253231
1-[5-[3-(1-methylcyclopropyl)propyl]-2,4-dioxospiro[6,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-7,2'-oxirane]-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 91326411
1-[7-Hydroxy-5-[4-(2-methylcyclopropyl)butyl]-2,4-dioxo-1,4a,7,8a-tetrahydropyrano[2,3-d]pyrimidin-3-yl]ethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 143928431
CID 89271896
CID 89271896

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 143674446) is ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is CC.O=C1NC(=O)C2C(Cc3ccc(-c4ccccc4F)cc3)=CC(=O)OC2N1.
What is the InChIKey of ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is PMPAFTOVOGFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4.C2H6/c21-15-4-2-1-3-14(15)12-7-5-11(6-8-12)9-13-10-16(24)27-19-17(13)18(25)22-20(26)23-19;1-2/h1-8,10,17,19H,9H2,(H2,22,23,25,26);1-2H3.
What are the key properties of ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 396.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 143674446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).