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

C21H23ClN4O2 — CID 58578869

IUPAC1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCCc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-4-15-7-11-18(12-8-15)23-19-24-20(27)26(14(2)3)21(28)25(19)13-16-5-9-17(22)10-6-16/h5-12,14H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyWTFQLUFSRLKGMS-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.99
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578869) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578869
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCCc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-4-15-7-11-18(12-8-15)23-19-24-20(27)26(14(2)3)21(28)25(19)13-16-5-9-17(22)10-6-16/h5-12,14H,4,13H2,1-3H3,(H,23,24,27)
InChIKeyWTFQLUFSRLKGMS-UHFFFAOYSA-N
XLogP3.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 58578500
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578736
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide
CID 56655622
6-(4-tert-butylanilino)-1-[(4-methylphenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578847
1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578408

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578869) is 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione is CCc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is WTFQLUFSRLKGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-4-15-7-11-18(12-8-15)23-19-24-20(27)26(14(2)3)21(28)25(19)13-16-5-9-17(22)10-6-16/h5-12,14H,4,13H2,1-3H3,(H,23,24,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 398.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).