5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile

C23H26ClN5O3 — CID 76820964

IUPAC5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C23H26ClN5O3/c1-14(2)29-22(30)27-21(28(23(29)31)13-16-5-7-18(24)8-6-16)26-19-9-10-20(32-15(3)4)17(11-19)12-25/h5-11,14-15,21,26H,13H2,1-4H3,(H,27,30)
InChIKeyBQMJDUFSEJEXJE-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.75
Rot. Bonds7

About 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile

5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile (PubChem CID 76820964) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile
PubChem CID76820964
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C23H26ClN5O3/c1-14(2)29-22(30)27-21(28(23(29)31)13-16-5-7-18(24)8-6-16)26-19-9-10-20(32-15(3)4)17(11-19)12-25/h5-11,14-15,21,26H,13H2,1-4H3,(H,27,30)
InChIKeyBQMJDUFSEJEXJE-UHFFFAOYSA-N
XLogP4.75
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-Chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10927348
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea
CID 11640431
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylamino)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578376
N-[3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propyl]acetamide
CID 58578481
6-(3-chloro-4-isopropoxyphenylamino)-1-(4-chlorobenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578504
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazine-2,4-dione
CID 58578576
3-Benzyl-1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578603
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578644
1-[(4-Chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
1-[(4-Chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578738
1-(4-Chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-cyanomethyl-1,3,5-triazinane-2,4-dion
CID 58578750

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile (CID 76820964) is 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile?
The InChIKey is BQMJDUFSEJEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-14(2)29-22(30)27-21(28(23(29)31)13-16-5-7-18(24)8-6-16)26-19-9-10-20(32-15(3)4)17(11-19)12-25/h5-11,14-15,21,26H,13H2,1-4H3,(H,27,30).
What are the key properties of 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile?
5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile has a molecular weight of 455.95 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazinan-2-yl]amino]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 76820964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).