1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one

C26H26N6O — CID 143609419

IUPAC1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H26N6O/c1-4-23(33)19-10-14-21(15-11-19)28-25-30-24(27-20-12-8-17(2)9-13-20)31-26(32-25)29-22-7-5-6-18(3)16-22/h5-16H,4H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyTYZUNMSHSOWKGT-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.31
Rot. Bonds8

About 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one

1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one (PubChem CID 143609419) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one
PubChem CID143609419
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C26H26N6O/c1-4-23(33)19-10-14-21(15-11-19)28-25-30-24(27-20-12-8-17(2)9-13-20)31-26(32-25)29-22-7-5-6-18(3)16-22/h5-16H,4H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyTYZUNMSHSOWKGT-UHFFFAOYSA-N
XLogP6.31
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one (CID 143609419) is 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one is CCC(=O)c1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one?
The InChIKey is TYZUNMSHSOWKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-4-23(33)19-10-14-21(15-11-19)28-25-30-24(27-20-12-8-17(2)9-13-20)31-26(32-25)29-22-7-5-6-18(3)16-22/h5-16H,4H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one?
1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one has a molecular weight of 438.54 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 143609419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).