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

C20H20ClFN4O2 — CID 58578782

IUPAC6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2cccc(Cl)c2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H20ClFN4O2/c1-13(2)26-19(27)24-18(23-11-15-4-3-5-16(21)10-15)25(20(26)28)12-14-6-8-17(22)9-7-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyUDSXZFPYANXJRP-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.44
Rot. Bonds6

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

6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578782) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578782
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(NCc2cccc(Cl)c2)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H20ClFN4O2/c1-13(2)26-19(27)24-18(23-11-15-4-3-5-16(21)10-15)25(20(26)28)12-14-6-8-17(22)9-7-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyUDSXZFPYANXJRP-UHFFFAOYSA-N
XLogP3.44
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578782) is 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(NCc2cccc(Cl)c2)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is UDSXZFPYANXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-13(2)26-19(27)24-18(23-11-15-4-3-5-16(21)10-15)25(20(26)28)12-14-6-8-17(22)9-7-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 402.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).