3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C19H18F2N6 — CID 112968914

IUPAC3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(N4CCCC4)cc3)n2)c(F)c1
InChIInChI=1S/C19H18F2N6/c20-13-3-8-17(16(21)11-13)24-19-25-18(12-22-26-19)23-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10H2,(H2,23,24,25,26)
InChIKeyOKHTXDWNFQXYDN-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.24
Rot. Bonds5

About 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112968914) has the molecular formula C19H18F2N6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112968914
Molecular FormulaC19H18F2N6
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(N4CCCC4)cc3)n2)c(F)c1
InChIInChI=1S/C19H18F2N6/c20-13-3-8-17(16(21)11-13)24-19-25-18(12-22-26-19)23-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10H2,(H2,23,24,25,26)
InChIKeyOKHTXDWNFQXYDN-UHFFFAOYSA-N
XLogP4.24
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,4-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
3-N-(2,4-difluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968260
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660
4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112878913
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112968914) is 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(Nc3ccc(N4CCCC4)cc3)n2)c(F)c1.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OKHTXDWNFQXYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6/c20-13-3-8-17(16(21)11-13)24-19-25-18(12-22-26-19)23-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10H2,(H2,23,24,25,26).
What are the key properties of 3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 368.39 g/mol, XLogP of 4.24, 5 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-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).