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

C32H37FN2O6 — CID 143928431

IUPAC1-[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
SMILESCC(C(=O)OC(C)N1C(=O)NC2OC(O)C=C(CCCCC3CC3C)C2C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C32H37FN2O6/c1-18-15-22(18)11-7-8-12-24-17-27(36)41-29-28(24)30(37)35(32(39)34-29)20(3)40-31(38)19(2)23-13-14-25(26(33)16-23)21-9-5-4-6-10-21/h4-6,9-10,13-14,16-20,22,27-29,36H,7-8,11-12,15H2,1-3H3,(H,34,39)
InChIKeyXIGXUNGTJVXNSZ-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.47
Rot. Bonds10

About 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

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 (PubChem CID 143928431) has the molecular formula C32H37FN2O6 and a molecular weight of 564.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID143928431
Molecular FormulaC32H37FN2O6
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name1-[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
SMILESCC(C(=O)OC(C)N1C(=O)NC2OC(O)C=C(CCCCC3CC3C)C2C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C32H37FN2O6/c1-18-15-22(18)11-7-8-12-24-17-27(36)41-29-28(24)30(37)35(32(39)34-29)20(3)40-31(38)19(2)23-13-14-25(26(33)16-23)21-9-5-4-6-10-21/h4-6,9-10,13-14,16-20,22,27-29,36H,7-8,11-12,15H2,1-3H3,(H,34,39)
InChIKeyXIGXUNGTJVXNSZ-UHFFFAOYSA-N
XLogP5.47
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
ethane;5-[[4-(2-fluorophenyl)phenyl]methyl]-4a,8a-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 143674446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)OC(C)N1C(=O)NC2OC(O)C=C(CCCCC3CC3C)C2C1=O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is XIGXUNGTJVXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O6/c1-18-15-22(18)11-7-8-12-24-17-27(36)41-29-28(24)30(37)35(32(39)34-29)20(3)40-31(38)19(2)23-13-14-25(26(33)16-23)21-9-5-4-6-10-21/h4-6,9-10,13-14,16-20,22,27-29,36H,7-8,11-12,15H2,1-3H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 564.65 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143928431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).