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

C17H20ClN5O2 — CID 112897922

IUPACethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)15-7-8-19-16(21-15)20-14-6-4-3-5-13(14)18/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyCHGIOHLNCCGRNM-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.15
Rot. Bonds4

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

ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897922) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897922
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Nameethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)15-7-8-19-16(21-15)20-14-6-4-3-5-13(14)18/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyCHGIOHLNCCGRNM-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-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194000
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957041
N-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898936
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888365
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897922) is ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CHGIOHLNCCGRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-2-25-17(24)23-11-9-22(10-12-23)15-7-8-19-16(21-15)20-14-6-4-3-5-13(14)18/h3-8H,2,9-12H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-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-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).