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

C19H22N8O — CID 112951053

IUPACN-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCOc1ccc(CNc2cnnc(N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C19H22N8O/c1-28-16-5-3-15(4-6-16)13-22-17-14-23-25-19(24-17)27-11-9-26(10-12-27)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,24,25)
InChIKeySHGLEFQNMAUQBI-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.61
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112951053) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112951053
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCOc1ccc(CNc2cnnc(N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C19H22N8O/c1-28-16-5-3-15(4-6-16)13-22-17-14-23-25-19(24-17)27-11-9-26(10-12-27)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,24,25)
InChIKeySHGLEFQNMAUQBI-UHFFFAOYSA-N
XLogP1.61
TPSA92.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 112890301
N-pentyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958107
N-[2-(4-methoxyphenoxy)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942061
3-(2-ethylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112951064
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948577
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
N-benzyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112947559
3-(4-phenylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)-1,2,4-triazin-5-amine
CID 112951853

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (CID 112951053) is N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is COc1ccc(CNc2cnnc(N3CCN(c4ncccn4)CC3)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is SHGLEFQNMAUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-28-16-5-3-15(4-6-16)13-22-17-14-23-25-19(24-17)27-11-9-26(10-12-27)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,24,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine has a molecular weight of 378.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112951053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).