ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C20H23N5O4 — CID 109303228

IUPACethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-3-29-19(28)15-4-6-16(7-5-15)22-20-21-9-8-17(23-20)18(27)25-12-10-24(11-13-25)14(2)26/h4-9H,3,10-13H2,1-2H3,(H,21,22,23)
InChIKeyXZPYBMOVVCLLCD-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109303228) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109303228
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-3-29-19(28)15-4-6-16(7-5-15)22-20-21-9-8-17(23-20)18(27)25-12-10-24(11-13-25)14(2)26/h4-9H,3,10-13H2,1-2H3,(H,21,22,23)
InChIKeyXZPYBMOVVCLLCD-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109303228) is ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)N3CCN(C(C)=O)CC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is XZPYBMOVVCLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-3-29-19(28)15-4-6-16(7-5-15)22-20-21-9-8-17(23-20)18(27)25-12-10-24(11-13-25)14(2)26/h4-9H,3,10-13H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 397.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109303228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).