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

C19H22N6O2 — CID 112967945

IUPAC5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C19H22N6O2/c1-25(2)14-7-5-13(6-8-14)21-19-23-18(12-20-24-19)22-16-11-15(26-3)9-10-17(16)27-4/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyYBQQUBNZPSQRHD-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.44
Rot. Bonds7

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

5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112967945) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112967945
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C19H22N6O2/c1-25(2)14-7-5-13(6-8-14)21-19-23-18(12-20-24-19)22-16-11-15(26-3)9-10-17(16)27-4/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyYBQQUBNZPSQRHD-UHFFFAOYSA-N
XLogP3.44
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967737
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967950
3-N-(2,5-dimethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967854
3-N-tert-butyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959071
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112968056
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
5-N-(2,5-dimethoxyphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967814

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112967945) is 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OC)c(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1.
What is the InChIKey of 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YBQQUBNZPSQRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-25(2)14-7-5-13(6-8-14)21-19-23-18(12-20-24-19)22-16-11-15(26-3)9-10-17(16)27-4/h5-12H,1-4H3,(H2,21,22,23,24).
What are the key properties of 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 366.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).