1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione

C23H23FN6O5S — CID 130278253

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(CC(CO)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H23FN6O5S/c1-14-25-22(36-28-14)35-19-8-6-18(7-9-19)26-20-27-21(33)30(11-16(12-31)13-32)23(34)29(20)10-15-2-4-17(24)5-3-15/h2-9,16,31-32H,10-13H2,1H3,(H,26,27,33)
InChIKeyKFMQLKCQFHYGPW-UHFFFAOYSA-N
MW514.54 g/mol
LogP1.89
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione

1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 130278253) has the molecular formula C23H23FN6O5S and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
PubChem CID130278253
Molecular FormulaC23H23FN6O5S
Molecular Weight514.54 g/mol
Exact Mass514.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(CC(CO)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H23FN6O5S/c1-14-25-22(36-28-14)35-19-8-6-18(7-9-19)26-20-27-21(33)30(11-16(12-31)13-32)23(34)29(20)10-15-2-4-17(24)5-3-15/h2-9,16,31-32H,10-13H2,1H3,(H,26,27,33)
InChIKeyKFMQLKCQFHYGPW-UHFFFAOYSA-N
XLogP1.89
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
CID 130278379
1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
CID 130278372
1-[(4-chlorophenyl)methyl]-3-[(2R)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
CID 130278412
1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
CID 130278236
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
CID 162544397
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295424
1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione
CID 167230027
methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945262

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (CID 130278253) is 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione is Cc1nsc(Oc2ccc(Nc3nc(=O)n(CC(CO)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is KFMQLKCQFHYGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5S/c1-14-25-22(36-28-14)35-19-8-6-18(7-9-19)26-20-27-21(33)30(11-16(12-31)13-32)23(34)29(20)10-15-2-4-17(24)5-3-15/h2-9,16,31-32H,10-13H2,1H3,(H,26,27,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 514.54 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).