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-dimethylpropanoic acid

C23H22ClN5O5 — CID 58578848

IUPAC3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1nc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C23H22ClN5O5/c1-13-25-17-9-8-16(10-18(17)34-13)26-20-27-21(32)29(12-23(2,3)19(30)31)22(33)28(20)11-14-4-6-15(24)7-5-14/h4-10H,11-12H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyMDIBYOPAIJSTAN-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.41
Rot. Bonds7

About 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-dimethylpropanoic acid

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-dimethylpropanoic acid (PubChem CID 58578848) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is 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-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID58578848
Molecular FormulaC23H22ClN5O5
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-4-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1nc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C23H22ClN5O5/c1-13-25-17-9-8-16(10-18(17)34-13)26-20-27-21(32)29(12-23(2,3)19(30)31)22(33)28(20)11-14-4-6-15(24)7-5-14/h4-10H,11-12H2,1-3H3,(H,30,31)(H,26,27,32)
InChIKeyMDIBYOPAIJSTAN-UHFFFAOYSA-N
XLogP3.41
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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-dimethylpropanoic acid?
The IUPAC name of 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-dimethylpropanoic acid (CID 58578848) is 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-dimethylpropanoic acid.
What is the SMILES notation for 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-dimethylpropanoic acid?
The canonical SMILES for 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-dimethylpropanoic acid is Cc1nc2ccc(Nc3nc(=O)n(CC(C)(C)C(=O)O)c(=O)n3Cc3ccc(Cl)cc3)cc2o1.
What is the InChIKey of 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-dimethylpropanoic acid?
The InChIKey is MDIBYOPAIJSTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c1-13-25-17-9-8-16(10-18(17)34-13)26-20-27-21(32)29(12-23(2,3)19(30)31)22(33)28(20)11-14-4-6-15(24)7-5-14/h4-10H,11-12H2,1-3H3,(H,30,31)(H,26,27,32).
What are the key properties of 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-dimethylpropanoic acid?
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-dimethylpropanoic acid has a molecular weight of 483.91 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dimethylpropanoic acid is sourced from PubChem (CID 58578848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).