5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one

C36H35FN4O5 — CID 143677158

IUPAC5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one
SMILESCCCc1nc(C)n(-c2ccc(OC3CCC(=O)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(OC)n2)cc1F
InChIInChI=1S/C36H35FN4O5/c1-4-7-33-31(35(43)41(22(2)38-33)25-12-16-27(17-13-25)45-28-18-14-26(42)15-19-28)20-24-11-10-23(21-32(24)37)29-8-5-6-9-30(29)34-39-36(44-3)46-40-34/h5-6,8-13,16-17,21,28H,4,7,14-15,18-20H2,1-3H3
InChIKeyVVGMGOYGOMKMCM-UHFFFAOYSA-N
MW622.70 g/mol
LogP6.84
Rot. Bonds10

About 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one

5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one (PubChem CID 143677158) has the molecular formula C36H35FN4O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one
PubChem CID143677158
Molecular FormulaC36H35FN4O5
Molecular Weight622.70 g/mol
Exact Mass622.26
IUPAC Name5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one
SMILESCCCc1nc(C)n(-c2ccc(OC3CCC(=O)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(OC)n2)cc1F
InChIInChI=1S/C36H35FN4O5/c1-4-7-33-31(35(43)41(22(2)38-33)25-12-16-27(17-13-25)45-28-18-14-26(42)15-19-28)20-24-11-10-23(21-32(24)37)29-8-5-6-9-30(29)34-39-36(44-3)46-40-34/h5-6,8-13,16-17,21,28H,4,7,14-15,18-20H2,1-3H3
InChIKeyVVGMGOYGOMKMCM-UHFFFAOYSA-N
XLogP6.84
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one?
The IUPAC name of 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one (CID 143677158) is 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one.
What is the SMILES notation for 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one?
The canonical SMILES for 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one is CCCc1nc(C)n(-c2ccc(OC3CCC(=O)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(OC)n2)cc1F.
What is the InChIKey of 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one?
The InChIKey is VVGMGOYGOMKMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O5/c1-4-7-33-31(35(43)41(22(2)38-33)25-12-16-27(17-13-25)45-28-18-14-26(42)15-19-28)20-24-11-10-23(21-32(24)37)29-8-5-6-9-30(29)34-39-36(44-3)46-40-34/h5-6,8-13,16-17,21,28H,4,7,14-15,18-20H2,1-3H3.
What are the key properties of 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one?
5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one has a molecular weight of 622.70 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one is sourced from PubChem (CID 143677158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).