ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H25N5O3 — CID 109352871

IUPACethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccc(CC)cc3)ncn2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-15-5-7-16(8-6-15)23-18-13-17(21-14-22-18)19(26)24-9-11-25(12-10-24)20(27)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23)
InChIKeyMRQJIUWNADLABQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109352871) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109352871
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccc(CC)cc3)ncn2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-15-5-7-16(8-6-15)23-18-13-17(21-14-22-18)19(26)24-9-11-25(12-10-24)20(27)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23)
InChIKeyMRQJIUWNADLABQ-UHFFFAOYSA-N
XLogP2.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
(4-ethylpiperazin-1-yl)-[6-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345486
[6-(4-ethoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342436
1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346100
ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109346806
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109352871) is ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Nc3ccc(CC)cc3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is MRQJIUWNADLABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-15-5-7-16(8-6-15)23-18-13-17(21-14-22-18)19(26)24-9-11-25(12-10-24)20(27)28-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109352871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).