methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

C28H29ClFN5O5 — CID 134823312

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClFN5O5/c1-17-21(40-24-12-9-20(30)14-31-24)10-11-22(32-17)33-23-13-25(36)35(16-28(2,3)26(37)39-4)27(38)34(23)15-18-5-7-19(29)8-6-18/h5-12,14,23H,13,15-16H2,1-4H3,(H,32,33)
InChIKeyUYPUCSHJQXWIAS-UHFFFAOYSA-N
MW570.02 g/mol
LogP5.16
Rot. Bonds9

About methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (PubChem CID 134823312) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
PubChem CID134823312
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H29ClFN5O5/c1-17-21(40-24-12-9-20(30)14-31-24)10-11-22(32-17)33-23-13-25(36)35(16-28(2,3)26(37)39-4)27(38)34(23)15-18-5-7-19(29)8-6-18/h5-12,14,23H,13,15-16H2,1-4H3,(H,32,33)
InChIKeyUYPUCSHJQXWIAS-UHFFFAOYSA-N
XLogP5.16
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (CID 134823312) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The InChIKey is UYPUCSHJQXWIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-17-21(40-24-12-9-20(30)14-31-24)10-11-22(32-17)33-23-13-25(36)35(16-28(2,3)26(37)39-4)27(38)34(23)15-18-5-7-19(29)8-6-18/h5-12,14,23H,13,15-16H2,1-4H3,(H,32,33).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate has a molecular weight of 570.02 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 134823312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).