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

C23H29N5O5 — CID 119099065

IUPAC1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N5O5/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/h6-12,14-15,21,24H,13H2,1-5H3,(H,25,29)
InChIKeyFLJJVPRHJZFEMY-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.44
Rot. Bonds8

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

1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione (PubChem CID 119099065) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
PubChem CID119099065
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N5O5/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/h6-12,14-15,21,24H,13H2,1-5H3,(H,25,29)
InChIKeyFLJJVPRHJZFEMY-UHFFFAOYSA-N
XLogP4.44
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-triazinane-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-triazinane-2,4-dione (CID 119099065) is 1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-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-triazinane-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-triazinane-2,4-dione is Cc1ccc(CN2C(=O)N(C(C)C)C(=O)NC2Nc2ccc(OC(C)C)cc2)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-triazinane-2,4-dione?
The InChIKey is FLJJVPRHJZFEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/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/h6-12,14-15,21,24H,13H2,1-5H3,(H,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-triazinane-2,4-dione?
1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione has a molecular weight of 455.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-triazinane-2,4-dione is sourced from PubChem (CID 119099065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).