ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate

C20H23N5O4 — CID 109367561

IUPACethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(N2CCN(C=O)CC2)nc(C)n1
InChIInChI=1S/C20H23N5O4/c1-3-29-20(28)15-6-4-5-7-16(15)23-19(27)17-12-18(22-14(2)21-17)25-10-8-24(13-26)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyIKCAPJOHEJJFMS-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109367561) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109367561
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(N2CCN(C=O)CC2)nc(C)n1
InChIInChI=1S/C20H23N5O4/c1-3-29-20(28)15-6-4-5-7-16(15)23-19(27)17-12-18(22-14(2)21-17)25-10-8-24(13-26)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyIKCAPJOHEJJFMS-UHFFFAOYSA-N
XLogP1.49
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.49
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 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
CID 109187201
methyl 2-[(2-methyl-6-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109365464
N-(2-cyanophenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367562
N-(2,6-dimethylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367498
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543
ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109325848
6-(4-acetylpiperazin-1-yl)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109367760
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795
6-(4-formylpiperazin-1-yl)-2-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109367506
N-(2-ethylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362787
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
N-(4-tert-butylphenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109367561) is ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(N2CCN(C=O)CC2)nc(C)n1.
What is the InChIKey of ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is IKCAPJOHEJJFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-3-29-20(28)15-6-4-5-7-16(15)23-19(27)17-12-18(22-14(2)21-17)25-10-8-24(13-26)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 397.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109367561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).