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

C23H27FN4O3 — CID 58578886

IUPAC1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN4O3/c1-15(2)28-22(29)26-21(25-13-17-7-11-20(12-8-17)31-16(3)4)27(23(28)30)14-18-5-9-19(24)10-6-18/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,29)
InChIKeyDDTSFSZTLCZAHG-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.57
Rot. Bonds8

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

1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione (PubChem CID 58578886) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione
PubChem CID58578886
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN4O3/c1-15(2)28-22(29)26-21(25-13-17-7-11-20(12-8-17)31-16(3)4)27(23(28)30)14-18-5-9-19(24)10-6-18/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,29)
InChIKeyDDTSFSZTLCZAHG-UHFFFAOYSA-N
XLogP3.57
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione (CID 58578886) is 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione?
The InChIKey is DDTSFSZTLCZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15(2)28-22(29)26-21(25-13-17-7-11-20(12-8-17)31-16(3)4)27(23(28)30)14-18-5-9-19(24)10-6-18/h5-12,15-16H,13-14H2,1-4H3,(H,25,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione has a molecular weight of 426.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-propan-2-yl-6-[(4-propan-2-yloxyphenyl)methylamino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).