N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine

C18H19ClN8 — CID 112958061

IUPACN-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCc1ccc(Cl)cc1Nc1nncc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H19ClN8/c1-13-3-4-14(19)11-15(13)23-17-24-16(12-22-25-17)26-7-9-27(10-8-26)18-20-5-2-6-21-18/h2-6,11-12H,7-10H2,1H3,(H,23,24,25)
InChIKeyIRYZOSSBKRAGOT-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.69
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine

N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112958061) has the molecular formula C18H19ClN8 and a molecular weight of 382.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112958061
Molecular FormulaC18H19ClN8
Molecular Weight382.86 g/mol
Exact Mass382.14
IUPAC NameN-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCc1ccc(Cl)cc1Nc1nncc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H19ClN8/c1-13-3-4-14(19)11-15(13)23-17-24-16(12-22-25-17)26-7-9-27(10-8-26)18-20-5-2-6-21-18/h2-6,11-12H,7-10H2,1H3,(H,23,24,25)
InChIKeyIRYZOSSBKRAGOT-UHFFFAOYSA-N
XLogP2.69
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
N-(5-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953161
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112958097
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
CID 112955348
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
N-(5-chloro-2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898946
N-(5-chloro-2-methylphenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923927
N-(5-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946051
N-(3-chloro-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941152
N-(2-phenylethyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112952966

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112958061) is N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is Cc1ccc(Cl)cc1Nc1nncc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is IRYZOSSBKRAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8/c1-13-3-4-14(19)11-15(13)23-17-24-16(12-22-25-17)26-7-9-27(10-8-26)18-20-5-2-6-21-18/h2-6,11-12H,7-10H2,1H3,(H,23,24,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 382.86 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112958061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).