1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C21H22ClFN4O3 — CID 58578738

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H22ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,25,28)
InChIKeyZFOLLFDANAKBTB-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.80
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 58578738) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID58578738
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H22ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,25,28)
InChIKeyZFOLLFDANAKBTB-UHFFFAOYSA-N
XLogP3.80
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 58578738) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is ZFOLLFDANAKBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-4-26-20(28)25-19(24-16-9-10-18(17(23)11-16)30-13(2)3)27(21(26)29)12-14-5-7-15(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,25,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 432.88 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(3-fluoro-4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).