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

C22H25ClN4O4 — CID 58578712

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15(2)31-19-10-8-18(9-11-19)24-20-25-21(29)26(12-3-13-28)22(30)27(20)14-16-4-6-17(23)7-5-16/h4-11,15,28H,3,12-14H2,1-2H3,(H,24,25,29)
InChIKeyXMOQRFWNARHCLH-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.02
Rot. Bonds9

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

1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 58578712) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID58578712
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15(2)31-19-10-8-18(9-11-19)24-20-25-21(29)26(12-3-13-28)22(30)27(20)14-16-4-6-17(23)7-5-16/h4-11,15,28H,3,12-14H2,1-2H3,(H,24,25,29)
InChIKeyXMOQRFWNARHCLH-UHFFFAOYSA-N
XLogP3.02
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
1-[(4-chlorophenyl)methyl]-6-[4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]anilino]-3-(3-hydroxypropyl)-1,3,5-triazine-2,4-dione
CID 118945679
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
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
3-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 144757222
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
CID 86689084
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
1-[(4-chlorophenyl)methyl]-6-(3-chloro-4-propan-2-yloxyanilino)-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1,3,5-triazine-2,4-dione
CID 130267669

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 58578712) is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is CC(C)Oc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is XMOQRFWNARHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-15(2)31-19-10-8-18(9-11-19)24-20-25-21(29)26(12-3-13-28)22(30)27(20)14-16-4-6-17(23)7-5-16/h4-11,15,28H,3,12-14H2,1-2H3,(H,24,25,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 444.92 g/mol, XLogP of 3.02, 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]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).