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

C21H23ClN4O3 — CID 162669490

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-4-25-20(27)24-19(23-17-9-11-18(12-10-17)29-14(2)3)26(21(25)28)13-15-5-7-16(22)8-6-15/h5-12,14H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyOCHZWSSISNVUCZ-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.66
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 162669490) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID162669490
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-4-25-20(27)24-19(23-17-9-11-18(12-10-17)29-14(2)3)26(21(25)28)13-15-5-7-16(22)8-6-15/h5-12,14H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyOCHZWSSISNVUCZ-UHFFFAOYSA-N
XLogP3.66
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.66
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-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 162669490) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CCn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is OCHZWSSISNVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-4-25-20(27)24-19(23-17-9-11-18(12-10-17)29-14(2)3)26(21(25)28)13-15-5-7-16(22)8-6-15/h5-12,14H,4,13H2,1-3H3,(H,23,24,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 414.89 g/mol, XLogP of 3.66, 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-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 162669490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).