methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate

C22H22ClFN4O5 — CID 58578402

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13H,11-12H2,1-3H3,(H,25,26,30)
InChIKeyFLNMUXWIGQAANO-UHFFFAOYSA-N
MW476.89 g/mol
LogP2.95
Rot. Bonds8

About methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate

methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate (PubChem CID 58578402) has the molecular formula C22H22ClFN4O5 and a molecular weight of 476.89 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
PubChem CID58578402
Molecular FormulaC22H22ClFN4O5
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13H,11-12H2,1-3H3,(H,25,26,30)
InChIKeyFLNMUXWIGQAANO-UHFFFAOYSA-N
XLogP2.95
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetyl]amino]acetate
CID 70645186
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 70645174
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
CID 88558717
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 70645179
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 58578472
3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578840
ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
CID 86689111
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
CID 86689084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate (CID 58578402) is methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate is COC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate?
The InChIKey is FLNMUXWIGQAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5/c1-13(2)33-18-9-8-16(10-17(18)24)25-20-26-21(30)28(12-19(29)32-3)22(31)27(20)11-14-4-6-15(23)7-5-14/h4-10,13H,11-12H2,1-3H3,(H,25,26,30).
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate?
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate has a molecular weight of 476.89 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate is sourced from PubChem (CID 58578402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).