ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C18H22ClN5O3 — CID 112898023

IUPACethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(OC)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-3-27-18(25)24-10-8-23(9-11-24)17-20-7-6-16(22-17)21-13-4-5-15(26-2)14(19)12-13/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyXHTMDGPVXPJTRG-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898023) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898023
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Nameethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(OC)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-3-27-18(25)24-10-8-23(9-11-24)17-20-7-6-16(22-17)21-13-4-5-15(26-2)14(19)12-13/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyXHTMDGPVXPJTRG-UHFFFAOYSA-N
XLogP3.16
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501278
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
N-(3,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896527
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898023) is ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3ccc(OC)c(Cl)c3)n2)CC1.
What is the InChIKey of ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is XHTMDGPVXPJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-3-27-18(25)24-10-8-23(9-11-24)17-20-7-6-16(22-17)21-13-4-5-15(26-2)14(19)12-13/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).