1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

C25H29IN4O5 — CID 130279117

IUPAC1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCOC1OC1[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C25H29IN4O5/c1-15(2)34-20-11-9-19(10-12-20)27-23-28-24(31)30(13-16(3)21-22(33-4)35-21)25(32)29(23)14-17-5-7-18(26)8-6-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,27,28,31)/t16-,21?,22?/m0/s1
InChIKeyUWEFMOQAHLHQIB-XDGVHFHYSA-N
MW592.43 g/mol
LogP3.60
Rot. Bonds10

About 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione

1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (PubChem CID 130279117) has the molecular formula C25H29IN4O5 and a molecular weight of 592.43 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
PubChem CID130279117
Molecular FormulaC25H29IN4O5
Molecular Weight592.43 g/mol
Exact Mass592.12
IUPAC Name1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
SMILESCOC1OC1[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C25H29IN4O5/c1-15(2)34-20-11-9-19(10-12-20)27-23-28-24(31)30(13-16(3)21-22(33-4)35-21)25(32)29(23)14-17-5-7-18(26)8-6-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,27,28,31)/t16-,21?,22?/m0/s1
InChIKeyUWEFMOQAHLHQIB-XDGVHFHYSA-N
XLogP3.60
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
(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-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
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 (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
1-[(4-methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 134140164
methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 118945214
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 121295638
methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
CID 162544397

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione (CID 130279117) is 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is COC1OC1[C@@H](C)Cn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(I)cc2)c1=O.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
The InChIKey is UWEFMOQAHLHQIB-XDGVHFHYSA-N. The full InChI is InChI=1S/C25H29IN4O5/c1-15(2)34-20-11-9-19(10-12-20)27-23-28-24(31)30(13-16(3)21-22(33-4)35-21)25(32)29(23)14-17-5-7-18(26)8-6-17/h5-12,15-16,21-22H,13-14H2,1-4H3,(H,27,28,31)/t16-,21?,22?/m0/s1.
What are the key properties of 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione?
1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione has a molecular weight of 592.43 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-3-[(2S)-2-(3-methoxyoxiran-2-yl)propyl]-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130279117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).