methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

C18H23N5O2 — CID 112913902

IUPACmethyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-13-12-16(23-10-8-22(2)9-11-23)21-18(19-13)20-15-6-4-14(5-7-15)17(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyIZXYNZBGCXUBPU-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112913902) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112913902
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namemethyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-13-12-16(23-10-8-22(2)9-11-23)21-18(19-13)20-15-6-4-14(5-7-15)17(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyIZXYNZBGCXUBPU-UHFFFAOYSA-N
XLogP2.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112920394
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
6-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide
CID 122287660

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112913902) is methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is IZXYNZBGCXUBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-12-16(23-10-8-22(2)9-11-23)21-18(19-13)20-15-6-4-14(5-7-15)17(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 341.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112913902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).