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

C34H39FN2O5 — CID 91148764

IUPAC1-[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
SMILESCCC=C1CC(CCCC2(C)CC2)=C2C(=O)NC(=O)N(C(C)OC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C2O1
InChIInChI=1S/C34H39FN2O5/c1-5-10-26-19-25(13-9-16-34(4)17-18-34)29-30(38)36-33(40)37(31(29)42-26)22(3)41-32(39)21(2)24-14-15-27(28(35)20-24)23-11-7-6-8-12-23/h6-8,10-12,14-15,20-22,31H,5,9,13,16-19H2,1-4H3,(H,36,38,40)
InChIKeyLKABRZHZIXSUCM-UHFFFAOYSA-N
MW574.69 g/mol
LogP7.34
Rot. Bonds10

About 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

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 (PubChem CID 91148764) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID91148764
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name1-[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
SMILESCCC=C1CC(CCCC2(C)CC2)=C2C(=O)NC(=O)N(C(C)OC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C2O1
InChIInChI=1S/C34H39FN2O5/c1-5-10-26-19-25(13-9-16-34(4)17-18-34)29-30(38)36-33(40)37(31(29)42-26)22(3)41-32(39)21(2)24-14-15-27(28(35)20-24)23-11-7-6-8-12-23/h6-8,10-12,14-15,20-22,31H,5,9,13,16-19H2,1-4H3,(H,36,38,40)
InChIKeyLKABRZHZIXSUCM-UHFFFAOYSA-N
XLogP7.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC=C1CC(CCCC2(C)CC2)=C2C(=O)NC(=O)N(C(C)OC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C2O1.
What is the InChIKey of 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?
The InChIKey is LKABRZHZIXSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-5-10-26-19-25(13-9-16-34(4)17-18-34)29-30(38)36-33(40)37(31(29)42-26)22(3)41-32(39)21(2)24-14-15-27(28(35)20-24)23-11-7-6-8-12-23/h6-8,10-12,14-15,20-22,31H,5,9,13,16-19H2,1-4H3,(H,36,38,40).
What are the key properties of 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?
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 has a molecular weight of 574.69 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91148764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).