1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione

C22H24ClFN4O4 — CID 58578518

IUPAC1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H24ClFN4O4/c1-14(2)32-19-9-8-17(12-18(19)24)25-20-26-21(30)27(10-3-11-29)22(31)28(20)13-15-4-6-16(23)7-5-15/h4-9,12,14,29H,3,10-11,13H2,1-2H3,(H,25,26,30)
InChIKeyNOTRDLDWXSPKCF-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.16
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione (PubChem CID 58578518) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
PubChem CID58578518
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H24ClFN4O4/c1-14(2)32-19-9-8-17(12-18(19)24)25-20-26-21(30)27(10-3-11-29)22(31)28(20)13-15-4-6-16(23)7-5-15/h4-9,12,14,29H,3,10-11,13H2,1-2H3,(H,25,26,30)
InChIKeyNOTRDLDWXSPKCF-UHFFFAOYSA-N
XLogP3.16
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-Chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10927348
2-[3-[(4-Chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 58578367
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylamino)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578376
1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxy phenylamino)-3-(hydroxycarbonylmethyl)-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578410
N-[3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propyl]acetamide
CID 58578481
6-(3-chloro-4-isopropoxyphenylamino)-1-(4-chlorobenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 58578504
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578529
1-[(4-Chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3,5-triazine-2,4-dione
CID 58578530
3-[3-[(4-Chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
6-(3-Chloro-4-phenoxyanilino)-1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578574
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazine-2,4-dione
CID 58578576
3-[4-(3-Chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578596

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione (CID 58578518) is 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?
The InChIKey is NOTRDLDWXSPKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-14(2)32-19-9-8-17(12-18(19)24)25-20-26-21(30)27(10-3-11-29)22(31)28(20)13-15-4-6-16(23)7-5-15/h4-9,12,14,29H,3,10-11,13H2,1-2H3,(H,25,26,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione has a molecular weight of 462.91 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).