1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C27H28ClN5O4 — CID 121285513

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCC(C)(CO)Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H28ClN5O4/c1-3-27(2,18-34)17-33-25(35)31-24(32(26(33)36)16-19-7-9-20(28)10-8-19)30-21-11-13-22(14-12-21)37-23-6-4-5-15-29-23/h4-15,34H,3,16-18H2,1-2H3,(H,30,31,35)
InChIKeyFQBOTKLCCUIGHE-UHFFFAOYSA-N
MW522.01 g/mol
LogP4.45
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 121285513) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID121285513
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCC(C)(CO)Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H28ClN5O4/c1-3-27(2,18-34)17-33-25(35)31-24(32(26(33)36)16-19-7-9-20(28)10-8-19)30-21-11-13-22(14-12-21)37-23-6-4-5-15-29-23/h4-15,34H,3,16-18H2,1-2H3,(H,30,31,35)
InChIKeyFQBOTKLCCUIGHE-UHFFFAOYSA-N
XLogP4.45
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 121285513) is 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CCC(C)(CO)Cn1c(=O)nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is FQBOTKLCCUIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-3-27(2,18-34)17-33-25(35)31-24(32(26(33)36)16-19-7-9-20(28)10-8-19)30-21-11-13-22(14-12-21)37-23-6-4-5-15-29-23/h4-15,34H,3,16-18H2,1-2H3,(H,30,31,35).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 522.01 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 121285513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).