ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H23N5O4 — CID 109352888

IUPACethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C(C)=O)c3)ncn2)CC1
InChIInChI=1S/C20H23N5O4/c1-3-29-20(28)25-9-7-24(8-10-25)19(27)17-12-18(22-13-21-17)23-16-6-4-5-15(11-16)14(2)26/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,22,23)
InChIKeyKGFINLXSUIPLLP-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109352888) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109352888
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C(C)=O)c3)ncn2)CC1
InChIInChI=1S/C20H23N5O4/c1-3-29-20(28)25-9-7-24(8-10-25)19(27)17-12-18(22-13-21-17)23-16-6-4-5-15(11-16)14(2)26/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,22,23)
InChIKeyKGFINLXSUIPLLP-UHFFFAOYSA-N
XLogP2.34
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238322
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109215913
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
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
6-(3-acetylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109352888) is ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Nc3cccc(C(C)=O)c3)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is KGFINLXSUIPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-3-29-20(28)25-9-7-24(8-10-25)19(27)17-12-18(22-13-21-17)23-16-6-4-5-15(11-16)14(2)26/h4-6,11-13H,3,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).