5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one

C24H24ClN5O4 — CID 137304989

IUPAC5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one
SMILESO=C1N/C(=N\c2ccc(Oc3ccccn3)cc2)N(Cc2ccc(Cl)cc2)C(O)N1CCCO
InChIInChI=1S/C24H24ClN5O4/c25-18-7-5-17(6-8-18)16-30-22(28-23(32)29(24(30)33)14-3-15-31)27-19-9-11-20(12-10-19)34-21-4-1-2-13-26-21/h1-2,4-13,24,31,33H,3,14-16H2,(H,27,28,32)
InChIKeyQKUODZOSLZIPRO-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.70
Rot. Bonds8

About 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one

5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one (PubChem CID 137304989) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one
PubChem CID137304989
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one
SMILESO=C1N/C(=N\c2ccc(Oc3ccccn3)cc2)N(Cc2ccc(Cl)cc2)C(O)N1CCCO
InChIInChI=1S/C24H24ClN5O4/c25-18-7-5-17(6-8-18)16-30-22(28-23(32)29(24(30)33)14-3-15-31)27-19-9-11-20(12-10-19)34-21-4-1-2-13-26-21/h1-2,4-13,24,31,33H,3,14-16H2,(H,27,28,32)
InChIKeyQKUODZOSLZIPRO-UHFFFAOYSA-N
XLogP3.70
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(3-fluorophenyl)imino-6-hydroxy-5-[(4-methoxyphenyl)methyl]-1,3,5-triazinan-2-one
CID 137213053
3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
2-[(4-pyridin-2-yloxyphenyl)methyl]isoindole-1,3-dione
CID 58801143
(4-chlorophenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805309
2-[4-(2-chloro-2-nitrosoethyl)phenoxy]pyridine
CID 90870284
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate
CID 121285497
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389910
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230025
cis-(1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230023
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one (CID 137304989) is 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one is O=C1N/C(=N\c2ccc(Oc3ccccn3)cc2)N(Cc2ccc(Cl)cc2)C(O)N1CCCO.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one?
The InChIKey is QKUODZOSLZIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c25-18-7-5-17(6-8-18)16-30-22(28-23(32)29(24(30)33)14-3-15-31)27-19-9-11-20(12-10-19)34-21-4-1-2-13-26-21/h1-2,4-13,24,31,33H,3,14-16H2,(H,27,28,32).
What are the key properties of 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one?
5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one has a molecular weight of 481.94 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6-hydroxy-1-(3-hydroxypropyl)-4-(4-pyridin-2-yloxyphenyl)imino-1,3,5-triazinan-2-one is sourced from PubChem (CID 137304989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).