5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine

C19H20FN5O2 — CID 112953587

IUPAC5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCCc3ccccc3F)n2)cc1OC
InChIInChI=1S/C19H20FN5O2/c1-26-16-8-7-14(11-17(16)27-2)23-18-12-22-25-19(24-18)21-10-9-13-5-3-4-6-15(13)20/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyFENMMZWJVOWSFK-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.43
Rot. Bonds8

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

5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953587) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953587
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCCc3ccccc3F)n2)cc1OC
InChIInChI=1S/C19H20FN5O2/c1-26-16-8-7-14(11-17(16)27-2)23-18-12-22-25-19(24-18)21-10-9-13-5-3-4-6-15(13)20/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyFENMMZWJVOWSFK-UHFFFAOYSA-N
XLogP3.43
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956097
5-N-(3-fluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950993
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
3-N-[(2-methoxyphenyl)methyl]-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951002
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961236
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
5-N-(2,4-dichlorophenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953615
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940107
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953587) is 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(NCCc3ccccc3F)n2)cc1OC.
What is the InChIKey of 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is FENMMZWJVOWSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-26-16-8-7-14(11-17(16)27-2)23-18-12-22-25-19(24-18)21-10-9-13-5-3-4-6-15(13)20/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 369.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).