1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione

C27H28FN5O6 — CID 118945574

IUPAC1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCC1(Cn2c(=O)nc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(F)cc3)c2=O)COC(C)(C)OC1
InChIInChI=1S/C27H28FN5O6/c1-26(2)36-16-27(3,17-37-26)15-33-24(34)30-23(32(25(33)35)14-18-4-6-19(28)7-5-18)29-20-8-10-21(11-9-20)39-22-12-13-38-31-22/h4-13H,14-17H2,1-3H3,(H,29,30,34)
InChIKeyHMGMQXGUGADYAH-UHFFFAOYSA-N
MW537.55 g/mol
LogP3.91
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione

1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 118945574) has the molecular formula C27H28FN5O6 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID118945574
Molecular FormulaC27H28FN5O6
Molecular Weight537.55 g/mol
Exact Mass537.20
IUPAC Name1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione
SMILESCC1(Cn2c(=O)nc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(F)cc3)c2=O)COC(C)(C)OC1
InChIInChI=1S/C27H28FN5O6/c1-26(2)36-16-27(3,17-37-26)15-33-24(34)30-23(32(25(33)35)14-18-4-6-19(28)7-5-18)29-20-8-10-21(11-9-20)39-22-12-13-38-31-22/h4-13H,14-17H2,1-3H3,(H,29,30,34)
InChIKeyHMGMQXGUGADYAH-UHFFFAOYSA-N
XLogP3.91
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione with MolForge

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile
CID 162224027
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanamide
CID 118945701
methyl (2R)-2-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945656
1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144757353
1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-1,3,5-triazine-2,4-dione
CID 86567205
3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one
CID 156635978
cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 166150437
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
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
CID 71610429
(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
1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
CID 130278372

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione (CID 118945574) is 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione is CC1(Cn2c(=O)nc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(F)cc3)c2=O)COC(C)(C)OC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is HMGMQXGUGADYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O6/c1-26(2)36-16-27(3,17-37-26)15-33-24(34)30-23(32(25(33)35)14-18-4-6-19(28)7-5-18)29-20-8-10-21(11-9-20)39-22-12-13-38-31-22/h4-13H,14-17H2,1-3H3,(H,29,30,34).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 537.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-[4-(1,2-oxazol-3-yloxy)anilino]-3-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).