1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione

C23H26Cl2N4O5 — CID 58578530

IUPAC1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O5/c1-14(2)34-20-8-7-18(9-19(20)25)26-21-27-22(32)29(11-16(12-30)13-31)23(33)28(21)10-15-3-5-17(24)6-4-15/h3-9,14,16,30-31H,10-13H2,1-2H3,(H,26,27,32)
InChIKeyPLKBMAZPUXNVOD-UHFFFAOYSA-N
MW509.39 g/mol
LogP2.89
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione (PubChem CID 58578530) has the molecular formula C23H26Cl2N4O5 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
PubChem CID58578530
Molecular FormulaC23H26Cl2N4O5
Molecular Weight509.39 g/mol
Exact Mass508.13
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O5/c1-14(2)34-20-8-7-18(9-19(20)25)26-21-27-22(32)29(11-16(12-30)13-31)23(33)28(21)10-15-3-5-17(24)6-4-15/h3-9,14,16,30-31H,10-13H2,1-2H3,(H,26,27,32)
InChIKeyPLKBMAZPUXNVOD-UHFFFAOYSA-N
XLogP2.89
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione (CID 58578530) is 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-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-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione?
The InChIKey is PLKBMAZPUXNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O5/c1-14(2)34-20-8-7-18(9-19(20)25)26-21-27-22(32)29(11-16(12-30)13-31)23(33)28(21)10-15-3-5-17(24)6-4-15/h3-9,14,16,30-31H,10-13H2,1-2H3,(H,26,27,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione has a molecular weight of 509.39 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 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-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).