1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione

C24H22F2N6O4 — CID 175624226

IUPAC1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCOc1ccc(Nc2nc(=O)n(Cc3cnc(C)[nH]c3=O)c(=O)n2Cc2cc(C)c(F)c(F)c2)cc1
InChIInChI=1S/C24H22F2N6O4/c1-13-8-15(9-19(25)20(13)26)11-31-22(29-17-4-6-18(36-3)7-5-17)30-23(34)32(24(31)35)12-16-10-27-14(2)28-21(16)33/h4-10H,11-12H2,1-3H3,(H,27,28,33)(H,29,30,34)
InChIKeyXAGHZTBDLIYTSK-UHFFFAOYSA-N
MW496.47 g/mol
LogP2.23
Rot. Bonds7

About 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione

1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 175624226) has the molecular formula C24H22F2N6O4 and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID175624226
Molecular FormulaC24H22F2N6O4
Molecular Weight496.47 g/mol
Exact Mass496.17
IUPAC Name1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCOc1ccc(Nc2nc(=O)n(Cc3cnc(C)[nH]c3=O)c(=O)n2Cc2cc(C)c(F)c(F)c2)cc1
InChIInChI=1S/C24H22F2N6O4/c1-13-8-15(9-19(25)20(13)26)11-31-22(29-17-4-6-18(36-3)7-5-17)30-23(34)32(24(31)35)12-16-10-27-14(2)28-21(16)33/h4-10H,11-12H2,1-3H3,(H,27,28,33)(H,29,30,34)
InChIKeyXAGHZTBDLIYTSK-UHFFFAOYSA-N
XLogP2.23
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione (CID 175624226) is 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione is COc1ccc(Nc2nc(=O)n(Cc3cnc(C)[nH]c3=O)c(=O)n2Cc2cc(C)c(F)c(F)c2)cc1.
What is the InChIKey of 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is XAGHZTBDLIYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O4/c1-13-8-15(9-19(25)20(13)26)11-31-22(29-17-4-6-18(36-3)7-5-17)30-23(34)32(24(31)35)12-16-10-27-14(2)28-21(16)33/h4-10H,11-12H2,1-3H3,(H,27,28,33)(H,29,30,34).
What are the key properties of 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione?
1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 496.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluoro-5-methylphenyl)methyl]-6-(4-methoxyanilino)-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 175624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).