(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

C18H23ClN5O+ — CID 8542124

IUPAC(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O/c1-22(13-15-5-2-3-6-16(15)19)14-17(25)23-9-11-24(12-10-23)18-20-7-4-8-21-18/h2-8H,9-14H2,1H3/p+1
InChIKeyPOSMBFVWEYAXJU-UHFFFAOYSA-O
MW360.87 g/mol
LogP0.49
Rot. Bonds5

About (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8542124) has the molecular formula C18H23ClN5O+ and a molecular weight of 360.87 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8542124
Molecular FormulaC18H23ClN5O+
Molecular Weight360.87 g/mol
Exact Mass360.16
IUPAC Name(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O/c1-22(13-15-5-2-3-6-16(15)19)14-17(25)23-9-11-24(12-10-23)18-20-7-4-8-21-18/h2-8H,9-14H2,1H3/p+1
InChIKeyPOSMBFVWEYAXJU-UHFFFAOYSA-O
XLogP0.49
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8971670
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
(2-chlorophenyl)methyl-methyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium
CID 9057785
N-[1-(2-chlorophenyl)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 110675424
N-(2-chlorophenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113127071
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8793756
2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (CID 8542124) is (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is C[NH+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is POSMBFVWEYAXJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClN5O/c1-22(13-15-5-2-3-6-16(15)19)14-17(25)23-9-11-24(12-10-23)18-20-7-4-8-21-18/h2-8H,9-14H2,1H3/p+1.
What are the key properties of (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 360.87 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8542124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).