methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

C27H31ClFN3O5 — CID 56836216

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)cc(N(C)c2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H31ClFN3O5/c1-17(2)37-22-12-11-20(13-21(22)29)30(5)23-14-24(33)32(16-27(3,4)25(34)36-6)26(35)31(23)15-18-7-9-19(28)10-8-18/h7-14,17H,15-16H2,1-6H3
InChIKeyHFKBUFPILTWESS-UHFFFAOYSA-N
MW532.01 g/mol
LogP4.61
Rot. Bonds9

About methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 56836216) has the molecular formula C27H31ClFN3O5 and a molecular weight of 532.01 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
PubChem CID56836216
Molecular FormulaC27H31ClFN3O5
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)cc(N(C)c2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H31ClFN3O5/c1-17(2)37-22-12-11-20(13-21(22)29)30(5)23-14-24(33)32(16-27(3,4)25(34)36-6)26(35)31(23)15-18-7-9-19(28)10-8-18/h7-14,17H,15-16H2,1-6H3
InChIKeyHFKBUFPILTWESS-UHFFFAOYSA-N
XLogP4.61
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (CID 56836216) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)cc(N(C)c2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is HFKBUFPILTWESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O5/c1-17(2)37-22-12-11-20(13-21(22)29)30(5)23-14-24(33)32(16-27(3,4)25(34)36-6)26(35)31(23)15-18-7-9-19(28)10-8-18/h7-14,17H,15-16H2,1-6H3.
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 532.01 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-N-methyl-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 56836216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).