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

C19H23N5O3 — CID 112914618

IUPACethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)15-4-6-16(7-5-15)21-19-20-14(2)12-17(22-19)24-10-8-23(13-25)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyDCPDBLHNMKVNNC-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.98
Rot. Bonds6

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

ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112914618) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112914618
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)15-4-6-16(7-5-15)21-19-20-14(2)12-17(22-19)24-10-8-23(13-25)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyDCPDBLHNMKVNNC-UHFFFAOYSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.98
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-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112920394
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109345684
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112914510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112914618) is ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is DCPDBLHNMKVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-27-18(26)15-4-6-16(7-5-15)21-19-20-14(2)12-17(22-19)24-10-8-23(13-25)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 369.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112914618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).