N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine

C18H19FN8 — CID 112949737

IUPACN-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESFc1ccccc1CNc1nncc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H19FN8/c19-15-5-2-1-4-14(15)12-22-17-24-16(13-23-25-17)26-8-10-27(11-9-26)18-20-6-3-7-21-18/h1-7,13H,8-12H2,(H,22,24,25)
InChIKeyPAUXFAUHCIEMOB-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.74
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine

N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112949737) has the molecular formula C18H19FN8 and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112949737
Molecular FormulaC18H19FN8
Molecular Weight366.40 g/mol
Exact Mass366.17
IUPAC NameN-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESFc1ccccc1CNc1nncc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H19FN8/c19-15-5-2-1-4-14(15)12-22-17-24-16(13-23-25-17)26-8-10-27(11-9-26)18-20-6-3-7-21-18/h1-7,13H,8-12H2,(H,22,24,25)
InChIKeyPAUXFAUHCIEMOB-UHFFFAOYSA-N
XLogP1.74
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950060
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112952345
N-(2-phenylethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112952966
N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941075
N-[2-(2-fluorophenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112953509
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112958097
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109305270
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
N-[(2-chlorophenyl)methyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941828
N-[(2-fluorophenyl)methyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112949572

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112949737) is N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is Fc1ccccc1CNc1nncc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is PAUXFAUHCIEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8/c19-15-5-2-1-4-14(15)12-22-17-24-16(13-23-25-17)26-8-10-27(11-9-26)18-20-6-3-7-21-18/h1-7,13H,8-12H2,(H,22,24,25).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 366.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112949737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).