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

C19H25N5O3 — CID 112897936

IUPACethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccccc3OCC)n2)CC1
InChIInChI=1S/C19H25N5O3/c1-3-26-16-8-6-5-7-15(16)21-18-20-10-9-17(22-18)23-11-13-24(14-12-23)19(25)27-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22)
InChIKeyBTIDDWLLAYYJHG-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897936) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897936
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nameethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccccc3OCC)n2)CC1
InChIInChI=1S/C19H25N5O3/c1-3-26-16-8-6-5-7-15(16)21-18-20-10-9-17(22-18)23-11-13-24(14-12-23)19(25)27-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22)
InChIKeyBTIDDWLLAYYJHG-UHFFFAOYSA-N
XLogP2.90
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
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
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
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
furan-2-yl-[4-[2-(2-methoxyanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112898656
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897936) is ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(Nc3ccccc3OCC)n2)CC1.
What is the InChIKey of ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BTIDDWLLAYYJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-26-16-8-6-5-7-15(16)21-18-20-10-9-17(22-18)23-11-13-24(14-12-23)19(25)27-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).