1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione

C22H21ClN6O4 — CID 118945706

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OCc3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H21ClN6O4/c1-3-28-21(30)26-20(29(22(28)31)12-15-4-6-16(23)7-5-15)25-17-8-10-18(11-9-17)32-13-19-24-14(2)33-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26,30)
InChIKeyTVWWEPQMOMLKDZ-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.14
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 118945706) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione
PubChem CID118945706
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc(OCc3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H21ClN6O4/c1-3-28-21(30)26-20(29(22(28)31)12-15-4-6-16(23)7-5-15)25-17-8-10-18(11-9-17)32-13-19-24-14(2)33-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26,30)
InChIKeyTVWWEPQMOMLKDZ-UHFFFAOYSA-N
XLogP3.14
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione (CID 118945706) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione is CCn1c(=O)nc(Nc2ccc(OCc3noc(C)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is TVWWEPQMOMLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-3-28-21(30)26-20(29(22(28)31)12-15-4-6-16(23)7-5-15)25-17-8-10-18(11-9-17)32-13-19-24-14(2)33-27-19/h4-11H,3,12-13H2,1-2H3,(H,25,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 468.90 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).