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

C19H22N8O2 — CID 112958078

IUPACN-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)cc1OC
InChIInChI=1S/C19H22N8O2/c1-28-15-5-4-14(12-16(15)29-2)23-18-24-17(13-22-25-18)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyACTOIEXXIZZZBS-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.75
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (PubChem CID 112958078) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
PubChem CID112958078
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)cc1OC
InChIInChI=1S/C19H22N8O2/c1-28-15-5-4-14(12-16(15)29-2)23-18-24-17(13-22-25-18)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyACTOIEXXIZZZBS-UHFFFAOYSA-N
XLogP1.75
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
5-(4-ethylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
CID 112946282
N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958061
N-(3,4-dimethoxyphenyl)-5-(2-ethylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112960419
5-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941132
N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956522

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine (CID 112958078) is N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is COc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is ACTOIEXXIZZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-28-15-5-4-14(12-16(15)29-2)23-18-24-17(13-22-25-18)26-8-10-27(11-9-26)19-20-6-3-7-21-19/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine?
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 394.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112958078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).