2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C18H21Cl2N5O3 — CID 10526438

IUPAC2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1
InChIInChI=1S/C18H21Cl2N5O3/c1-27-16-9-15(21)14(19)8-13(16)17(26)28-7-6-24-2-4-25(5-3-24)12-10-22-18(20)23-11-12/h8-11H,2-7,21H2,1H3
InChIKeyRDXUUJHSZMORHR-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10526438) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10526438
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1
InChIInChI=1S/C18H21Cl2N5O3/c1-27-16-9-15(21)14(19)8-13(16)17(26)28-7-6-24-2-4-25(5-3-24)12-10-22-18(20)23-11-12/h8-11H,2-7,21H2,1H3
InChIKeyRDXUUJHSZMORHR-UHFFFAOYSA-N
XLogP2.35
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bisanilinopyrimidine, 9g
CID 70702154
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl ester
CID 9800656
[5-Chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539106
[5-Chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539246
2-(4-Pyrazin-2-ylpiperazin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10524522
1-[2-(4-Amino-5-chloro-2-methoxy-benzoyloxy)-ethyl]-pyridinium
CID 10548275
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyridazin-3-yl-piperazin-1-yl)-ethyl ester
CID 10548505
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl ester
CID 10644148
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyridin-4-yl-piperazin-1-yl)-ethyl ester
CID 10715463
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyrimidin-5-yl-piperazin-1-yl)-ethyl ester
CID 11794824
4-amino-5-chloro-N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 44522222
4-amino-5-chloro-N-[(3R,4S)-1-(3-imidazol-1-ylpropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 127027397

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10526438) is 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1.
What is the InChIKey of 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is RDXUUJHSZMORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-27-16-9-15(21)14(19)8-13(16)17(26)28-7-6-24-2-4-25(5-3-24)12-10-22-18(20)23-11-12/h8-11H,2-7,21H2,1H3.
What are the key properties of 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 426.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloropyrimidin-5-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10526438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).