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

C19H23N5O3 — CID 112914805

IUPACethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)15-6-4-5-7-16(15)21-17-12-14(2)20-19(22-17)24-10-8-23(13-25)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyWBCWWGXKDXJPSI-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.98
Rot. Bonds6

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

ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112914805) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112914805
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H23N5O3/c1-3-27-18(26)15-6-4-5-7-16(15)21-17-12-14(2)20-19(22-17)24-10-8-23(13-25)9-11-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyWBCWWGXKDXJPSI-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

2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194614
4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914801
ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109325848
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112914764
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367561
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
ethyl 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112913415
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112914805) is ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is WBCWWGXKDXJPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-27-18(26)15-6-4-5-7-16(15)21-17-12-14(2)20-19(22-17)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 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-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 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112914805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).