1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione

C25H28Cl2N4O5 — CID 86689088

IUPAC1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H]3COC(C)(C)O3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H28Cl2N4O5/c1-15(2)35-21-10-9-18(11-20(21)27)28-22-29-23(32)31(13-19-14-34-25(3,4)36-19)24(33)30(22)12-16-5-7-17(26)8-6-16/h5-11,15,19H,12-14H2,1-4H3,(H,28,29,32)/t19-/m1/s1
InChIKeyGXKMZKGFCCOXPC-LJQANCHMSA-N
MW535.43 g/mol
LogP4.44
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 86689088) has the molecular formula C25H28Cl2N4O5 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID86689088
Molecular FormulaC25H28Cl2N4O5
Molecular Weight535.43 g/mol
Exact Mass534.14
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H]3COC(C)(C)O3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H28Cl2N4O5/c1-15(2)35-21-10-9-18(11-20(21)27)28-22-29-23(32)31(13-19-14-34-25(3,4)36-19)24(33)30(22)12-16-5-7-17(26)8-6-16/h5-11,15,19H,12-14H2,1-4H3,(H,28,29,32)/t19-/m1/s1
InChIKeyGXKMZKGFCCOXPC-LJQANCHMSA-N
XLogP4.44
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[2-(oxan-2-yloxy)ethyl]-1,3,5-triazine-2,4-dione
CID 58578675
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
CID 130267669
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[5-(oxan-4-yl)-2-oxopentyl]-1,3,5-triazine-2,4-dione
CID 158408142
3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
CID 118945430
3-[[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
CID 118945445
1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 58578524
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
2-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]propanoic acid
CID 67994680
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione (CID 86689088) is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(C[C@@H]3COC(C)(C)O3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is GXKMZKGFCCOXPC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28Cl2N4O5/c1-15(2)35-21-10-9-18(11-20(21)27)28-22-29-23(32)31(13-19-14-34-25(3,4)36-19)24(33)30(22)12-16-5-7-17(26)8-6-16/h5-11,15,19H,12-14H2,1-4H3,(H,28,29,32)/t19-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 535.43 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 86689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).