1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione

C22H20FN5O4S — CID 130278372

IUPAC1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(F)cc2)c(=O)n1CCCO
InChIInChI=1S/C22H20FN5O4S/c23-16-4-2-15(3-5-16)14-28-19(26-20(30)27(22(28)31)11-1-12-29)25-17-6-8-18(9-7-17)32-21-24-10-13-33-21/h2-10,13,29H,1,11-12,14H2,(H,25,26,30)
InChIKeyNIWPYLUMLXJFME-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.97
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione

1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 130278372) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
PubChem CID130278372
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(F)cc2)c(=O)n1CCCO
InChIInChI=1S/C22H20FN5O4S/c23-16-4-2-15(3-5-16)14-28-19(26-20(30)27(22(28)31)11-1-12-29)25-17-6-8-18(9-7-17)32-21-24-10-13-33-21/h2-10,13,29H,1,11-12,14H2,(H,25,26,30)
InChIKeyNIWPYLUMLXJFME-UHFFFAOYSA-N
XLogP2.97
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
CID 118945679
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
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
CID 163705256
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-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione (CID 130278372) is 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(F)cc2)c(=O)n1CCCO.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is NIWPYLUMLXJFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c23-16-4-2-15(3-5-16)14-28-19(26-20(30)27(22(28)31)11-1-12-29)25-17-6-8-18(9-7-17)32-21-24-10-13-33-21/h2-10,13,29H,1,11-12,14H2,(H,25,26,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 469.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).