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

C21H22ClFN4O2 — CID 58578568

IUPAC6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCCc2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H22ClFN4O2/c1-14(2)27-20(28)25-19(24-12-11-15-3-7-17(22)8-4-15)26(21(27)29)13-16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,28)
InChIKeyNYQKJNVWLRKCRO-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.48
Rot. Bonds7

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

6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578568) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578568
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCCc2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H22ClFN4O2/c1-14(2)27-20(28)25-19(24-12-11-15-3-7-17(22)8-4-15)26(21(27)29)13-16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,28)
InChIKeyNYQKJNVWLRKCRO-UHFFFAOYSA-N
XLogP3.48
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578568) is 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(NCCc2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is NYQKJNVWLRKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-14(2)27-20(28)25-19(24-12-11-15-3-7-17(22)8-4-15)26(21(27)29)13-16-5-9-18(23)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,28).
What are the key properties of 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 416.88 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).