1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C23H27N5O5 — CID 134140164

IUPAC1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C(C)C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-14(2)27-22(29)25-21(24-18-8-10-19(11-9-18)33-15(3)4)26(23(27)30)13-17-7-6-16(5)20(12-17)28(31)32/h6-12,14-15H,13H2,1-5H3,(H,24,25,29)
InChIKeyDOEKZSQEACUAEJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.78
Rot. Bonds8

About 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 134140164) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID134140164
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C(C)C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-14(2)27-22(29)25-21(24-18-8-10-19(11-9-18)33-15(3)4)26(23(27)30)13-17-7-6-16(5)20(12-17)28(31)32/h6-12,14-15H,13H2,1-5H3,(H,24,25,29)
InChIKeyDOEKZSQEACUAEJ-UHFFFAOYSA-N
XLogP3.78
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
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]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
6-(4-tert-butylanilino)-1-[(4-methylphenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578847
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 58578500
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
1-benzyl-N-(4-methyl-3-nitrophenyl)imidazo[4,5-b]pyridin-2-amine
CID 70697456
1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130279117

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 134140164) is 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is Cc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C(C)C)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is DOEKZSQEACUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-14(2)27-22(29)25-21(24-18-8-10-19(11-9-18)33-15(3)4)26(23(27)30)13-17-7-6-16(5)20(12-17)28(31)32/h6-12,14-15H,13H2,1-5H3,(H,24,25,29).
What are the key properties of 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 453.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 134140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).