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

C18H21N5O3 — CID 112914594

IUPACmethyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H21N5O3/c1-13-11-16(23-9-7-22(12-24)8-10-23)21-18(19-13)20-15-6-4-3-5-14(15)17(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyOBVBPDMNFDMKTD-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.59
Rot. Bonds5

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

methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112914594) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112914594
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H21N5O3/c1-13-11-16(23-9-7-22(12-24)8-10-23)21-18(19-13)20-15-6-4-3-5-14(15)17(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyOBVBPDMNFDMKTD-UHFFFAOYSA-N
XLogP1.59
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.59
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

4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112922908
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112914594) is methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is OBVBPDMNFDMKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13-11-16(23-9-7-22(12-24)8-10-23)21-18(19-13)20-15-6-4-3-5-14(15)17(25)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).