2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

C24H27Cl2N7O2 — CID 146052240

IUPAC2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)n3[nH]c(NCc4ccc(Cl)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C24H26ClN7O2.ClH/c1-34-21-5-3-2-4-20(21)31-12-10-30(11-13-31)16-19-14-22(33)32-24(27-19)28-23(29-32)26-15-17-6-8-18(25)9-7-17;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28,29);1H
InChIKeyQPVFVOQPDWYHEX-UHFFFAOYSA-N
MW516.43 g/mol
LogP3.44
Rot. Bonds7

About 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (PubChem CID 146052240) has the molecular formula C24H27Cl2N7O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
PubChem CID146052240
Molecular FormulaC24H27Cl2N7O2
Molecular Weight516.43 g/mol
Exact Mass515.16
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
SMILESCOc1ccccc1N1CCN(Cc2cc(=O)n3[nH]c(NCc4ccc(Cl)cc4)nc3n2)CC1.Cl
InChIInChI=1S/C24H26ClN7O2.ClH/c1-34-21-5-3-2-4-20(21)31-12-10-30(11-13-31)16-19-14-22(33)32-24(27-19)28-23(29-32)26-15-17-6-8-18(25)9-7-17;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28,29);1H
InChIKeyQPVFVOQPDWYHEX-UHFFFAOYSA-N
XLogP3.44
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003305
5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208077
5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208005
5-[(5-chloro-2-methoxyanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50747438
7-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 46827842
2-[(4-ethylphenyl)methylamino]-5-[(4-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208092
2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 3357859
methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610617
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
2-[(4-phenylphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357305
2-N-benzyl-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507121
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268780

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (CID 146052240) is 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is COc1ccccc1N1CCN(Cc2cc(=O)n3[nH]c(NCc4ccc(Cl)cc4)nc3n2)CC1.Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
The InChIKey is QPVFVOQPDWYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2.ClH/c1-34-21-5-3-2-4-20(21)31-12-10-30(11-13-31)16-19-14-22(33)32-24(27-19)28-23(29-32)26-15-17-6-8-18(25)9-7-17;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28,29);1H.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?
2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride has a molecular weight of 516.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 146052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).