5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine

C19H22N6O — CID 112967737

IUPAC5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H22N6O/c1-13-5-10-17(26-4)16(11-13)22-19-23-18(12-20-24-19)21-14-6-8-15(9-7-14)25(2)3/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyNDFKIGFNUBKYCX-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.74
Rot. Bonds6

About 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967737) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967737
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H22N6O/c1-13-5-10-17(26-4)16(11-13)22-19-23-18(12-20-24-19)21-14-6-8-15(9-7-14)25(2)3/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyNDFKIGFNUBKYCX-UHFFFAOYSA-N
XLogP3.74
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-(dimethylamino)phenyl]-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967686
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011
5-N-(3,4-dimethylphenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963331
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
5-N-(3,5-dichlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967758
3-N-(3,4-dimethylphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963417
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
N-[3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112967731
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216
methyl 3-[[3-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967734

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112967737) is 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(C)cc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NDFKIGFNUBKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-13-5-10-17(26-4)16(11-13)22-19-23-18(12-20-24-19)21-14-6-8-15(9-7-14)25(2)3/h5-12H,1-4H3,(H2,21,22,23,24).
What are the key properties of 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 350.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).