ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

C19H21N5O4 — CID 109345684

IUPACethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1
InChIInChI=1S/C19H21N5O4/c1-2-28-19(27)14-3-5-15(6-4-14)22-18(26)16-11-17(21-12-20-16)24-9-7-23(13-25)8-10-24/h3-6,11-13H,2,7-10H2,1H3,(H,22,26)
InChIKeyTUEUMAAUURRUQV-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.18
Rot. Bonds6

About ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109345684) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109345684
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1
InChIInChI=1S/C19H21N5O4/c1-2-28-19(27)14-3-5-15(6-4-14)22-18(26)16-11-17(21-12-20-16)24-9-7-23(13-25)8-10-24/h3-6,11-13H,2,7-10H2,1H3,(H,22,26)
InChIKeyTUEUMAAUURRUQV-UHFFFAOYSA-N
XLogP1.18
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
N-(3,4-dimethylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345622
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345645
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345667
6-(4-formylpiperazin-1-yl)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109345656
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
N-(2-chlorophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345639
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109353818
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate (CID 109345684) is ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is TUEUMAAUURRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-2-28-19(27)14-3-5-15(6-4-14)22-18(26)16-11-17(21-12-20-16)24-9-7-23(13-25)8-10-24/h3-6,11-13H,2,7-10H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 383.41 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109345684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).