4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde

C26H24N4O2 — CID 58175840

IUPAC4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
SMILESCOc1ccc(Cc2nc(Cc3ccc(C=O)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H24N4O2/c1-18-4-3-5-22(14-18)27-26-29-24(15-19-6-8-21(17-31)9-7-19)28-25(30-26)16-20-10-12-23(32-2)13-11-20/h3-14,17H,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeyCPUPTPUSFKYMQG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.93
Rot. Bonds8

About 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde

4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde (PubChem CID 58175840) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
PubChem CID58175840
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
SMILESCOc1ccc(Cc2nc(Cc3ccc(C=O)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H24N4O2/c1-18-4-3-5-22(14-18)27-26-29-24(15-19-6-8-21(17-31)9-7-19)28-25(30-26)16-20-10-12-23(32-2)13-11-20/h3-14,17H,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeyCPUPTPUSFKYMQG-UHFFFAOYSA-N
XLogP4.93
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methoxy]benzaldehyde
CID 1972117
1-[4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53317912
4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]benzamide
CID 53318738
4-[6-(4-Methoxyphenyl)-2-phenylpyrimidin-4-yl]benzamide
CID 145982633
Benzonitrile, 4-((4-((5-acetyl-2-methoxyphenyl)methyl)-6-amino-1,3,5-triazin-2-yl)amino)-
CID 505442
4,4'-((6-(4-(N,N-diethylamino)phenyl)-1,3,5-triazine-2,4 diyl)bis(oxy)) dibenzaldehyde
CID 123397066
(E)-1-[4-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24205905
3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 167118272
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 45028634
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 45028638
4-[2-(4-Methoxyphenyl)-6-phenylpyrimidin-4-yl]benzamide
CID 10762399
[4-[(4-Amino-6-anilino-1,3,5-triazin-2-yl)methoxy]phenyl]-(4-fluorophenyl)methanone
CID 8357916

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde (CID 58175840) is 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde is COc1ccc(Cc2nc(Cc3ccc(C=O)cc3)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The InChIKey is CPUPTPUSFKYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-4-3-5-22(14-18)27-26-29-24(15-19-6-8-21(17-31)9-7-19)28-25(30-26)16-20-10-12-23(32-2)13-11-20/h3-14,17H,15-16H2,1-2H3,(H,27,28,29,30).
What are the key properties of 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?
4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde has a molecular weight of 424.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 58175840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).