ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C17H20ClN5O2 — CID 112898016

IUPACethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)16-19-8-7-15(21-16)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyZSTFXJCTXJAFSG-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.15
Rot. Bonds4

About ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898016) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898016
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Nameethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)16-19-8-7-15(21-16)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyZSTFXJCTXJAFSG-UHFFFAOYSA-N
XLogP3.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032
ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898023
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
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
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
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898016) is ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZSTFXJCTXJAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)16-19-8-7-15(21-16)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).