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

C21H23FN4O3 — CID 58578824

IUPAC1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCOc1cccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O3/c1-14(2)26-20(27)24-19(23-12-16-5-4-6-18(11-16)29-3)25(21(26)28)13-15-7-9-17(22)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,27)
InChIKeyIFMWAZLKEYEBNY-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.79
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578824) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578824
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCOc1cccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O3/c1-14(2)26-20(27)24-19(23-12-16-5-4-6-18(11-16)29-3)25(21(26)28)13-15-7-9-17(22)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,27)
InChIKeyIFMWAZLKEYEBNY-UHFFFAOYSA-N
XLogP2.79
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.79
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]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578824) is 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is COc1cccc(CNc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is IFMWAZLKEYEBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-14(2)26-20(27)24-19(23-12-16-5-4-6-18(11-16)29-3)25(21(26)28)13-15-7-9-17(22)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-[(3-methoxyphenyl)methylamino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).