2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

C18H22ClN5O3 — CID 11794824

IUPAC2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cncnc2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-26-17-9-16(20)15(19)8-14(17)18(25)27-7-6-23-2-4-24(5-3-23)13-10-21-12-22-11-13/h8-12H,2-7,20H2,1H3
InChIKeyLXEWDHGRBMSERP-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.70
Rot. Bonds6

About 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 11794824) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID11794824
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cncnc2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-26-17-9-16(20)15(19)8-14(17)18(25)27-7-6-23-2-4-24(5-3-23)13-10-21-12-22-11-13/h8-12H,2-7,20H2,1H3
InChIKeyLXEWDHGRBMSERP-UHFFFAOYSA-N
XLogP1.70
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 11794824) is 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cncnc2)CC1.
What is the InChIKey of 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is LXEWDHGRBMSERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-26-17-9-16(20)15(19)8-14(17)18(25)27-7-6-23-2-4-24(5-3-23)13-10-21-12-22-11-13/h8-12H,2-7,20H2,1H3.
What are the key properties of 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 391.86 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-5-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 11794824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).