3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C14H18F2N6 — CID 112945570

IUPAC3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H18F2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21)
InChIKeySYKHTDVGELVJOH-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.26
Rot. Bonds7

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

3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945570) has the molecular formula C14H18F2N6 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945570
Molecular FormulaC14H18F2N6
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H18F2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21)
InChIKeySYKHTDVGELVJOH-UHFFFAOYSA-N
XLogP2.26
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
4-N-(2,4-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887881
3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945509
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499
3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956373
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
3-N-(2,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948007
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945570) is 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1cnnc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is SYKHTDVGELVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 308.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).