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

C18H23N5O2 — CID 99968498

IUPACmethyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-13-19-16(12-17(20-13)23-10-8-22(2)9-11-23)21-15-6-4-14(5-7-15)18(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyZBOGNTKGOKRUNB-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.07
Rot. Bonds4

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

methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 99968498) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID99968498
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namemethyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1
InChIInChI=1S/C18H23N5O2/c1-13-19-16(12-17(20-13)23-10-8-22(2)9-11-23)21-15-6-4-14(5-7-15)18(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyZBOGNTKGOKRUNB-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-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 99968449
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112870787
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
2-methyl-6-(4-methylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112870800
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
2-methyl-6-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112870788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 99968498) is methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZBOGNTKGOKRUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-19-16(12-17(20-13)23-10-8-22(2)9-11-23)21-15-6-4-14(5-7-15)18(24)25-3/h4-7,12H,8-11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-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-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 99968498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).