methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

C24H24ClN5O5 — CID 58578858

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3nc(C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O5/c1-14-26-18-10-9-17(11-19(18)35-14)27-21-28-22(32)30(13-24(2,3)20(31)34-4)23(33)29(21)12-15-5-7-16(25)8-6-15/h5-11H,12-13H2,1-4H3,(H,27,28,32)
InChIKeyDERUTLWVSXYUBL-UHFFFAOYSA-N
MW497.94 g/mol
LogP3.50
Rot. Bonds7

About methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578858) has the molecular formula C24H24ClN5O5 and a molecular weight of 497.94 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
PubChem CID58578858
Molecular FormulaC24H24ClN5O5
Molecular Weight497.94 g/mol
Exact Mass497.15
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3nc(C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H24ClN5O5/c1-14-26-18-10-9-17(11-19(18)35-14)27-21-28-22(32)30(13-24(2,3)20(31)34-4)23(33)29(21)12-15-5-7-16(25)8-6-15/h5-11H,12-13H2,1-4H3,(H,27,28,32)
InChIKeyDERUTLWVSXYUBL-UHFFFAOYSA-N
XLogP3.50
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-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-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 58578858) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)nc(Nc2ccc3nc(C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is DERUTLWVSXYUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O5/c1-14-26-18-10-9-17(11-19(18)35-14)27-21-28-22(32)30(13-24(2,3)20(31)34-4)23(33)29(21)12-15-5-7-16(25)8-6-15/h5-11H,12-13H2,1-4H3,(H,27,28,32).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 497.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).