3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine

C18H17F2N5O2 — CID 112956373

IUPAC3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3ccc(F)cc3F)n2)cc1OC
InChIInChI=1S/C18H17F2N5O2/c1-26-15-6-3-11(7-16(15)27-2)9-21-17-10-22-25-18(24-17)23-14-5-4-12(19)8-13(14)20/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyDGDBWZGESNNTIL-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.52
Rot. Bonds7

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

3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112956373) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112956373
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3ccc(F)cc3F)n2)cc1OC
InChIInChI=1S/C18H17F2N5O2/c1-26-15-6-3-11(7-16(15)27-2)9-21-17-10-22-25-18(24-17)23-14-5-4-12(19)8-13(14)20/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyDGDBWZGESNNTIL-UHFFFAOYSA-N
XLogP3.52
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
4-N-(2,4-difluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112875018
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952290
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
5-N-(2,4-difluorophenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951001
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
3-N-(2,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948007
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112956373) is 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2cnnc(Nc3ccc(F)cc3F)n2)cc1OC.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is DGDBWZGESNNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-26-15-6-3-11(7-16(15)27-2)9-21-17-10-22-25-18(24-17)23-14-5-4-12(19)8-13(14)20/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 373.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).