ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C19H23N5O3 — CID 112862989

IUPACethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Nc3ccc(C(C)=O)cc3)ncn2)CC1
InChIInChI=1S/C19H23N5O3/c1-3-27-19(26)24-10-8-23(9-11-24)18-12-17(20-13-21-18)22-16-6-4-15(5-7-16)14(2)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyNEBBFHICORXCEJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112862989) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112862989
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Nc3ccc(C(C)=O)cc3)ncn2)CC1
InChIInChI=1S/C19H23N5O3/c1-3-27-19(26)24-10-8-23(9-11-24)18-12-17(20-13-21-18)22-16-6-4-15(5-7-16)14(2)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyNEBBFHICORXCEJ-UHFFFAOYSA-N
XLogP2.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112862989) is ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(Nc3ccc(C(C)=O)cc3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NEBBFHICORXCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-27-19(26)24-10-8-23(9-11-24)18-12-17(20-13-21-18)22-16-6-4-15(5-7-16)14(2)25/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).