4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide

C23H26ClN5O3 — CID 58578918

IUPAC4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-14(2)25-20(30)17-7-11-19(12-8-17)26-21-27-22(31)29(15(3)4)23(32)28(21)13-16-5-9-18(24)10-6-16/h5-12,14-15H,13H2,1-4H3,(H,25,30)(H,26,27,31)
InChIKeySIGZERSAIQXHMB-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.57
Rot. Bonds7

About 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide

4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 58578918) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID58578918
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-14(2)25-20(30)17-7-11-19(12-8-17)26-21-27-22(31)29(15(3)4)23(32)28(21)13-16-5-9-18(24)10-6-16/h5-12,14-15H,13H2,1-4H3,(H,25,30)(H,26,27,31)
InChIKeySIGZERSAIQXHMB-UHFFFAOYSA-N
XLogP3.57
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide (CID 58578918) is 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is SIGZERSAIQXHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-14(2)25-20(30)17-7-11-19(12-8-17)26-21-27-22(31)29(15(3)4)23(32)28(21)13-16-5-9-18(24)10-6-16/h5-12,14-15H,13H2,1-4H3,(H,25,30)(H,26,27,31).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 455.95 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58578918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).