methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

C20H21N7O2 — CID 112898963

IUPACmethyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(N3CCN(c4ncccn4)CC3)n2)c1
InChIInChI=1S/C20H21N7O2/c1-29-18(28)15-4-2-5-16(14-15)24-19-21-9-6-17(25-19)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h2-9,14H,10-13H2,1H3,(H,21,24,25)
InChIKeyJYJHNCNIUYSXDL-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112898963) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112898963
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namemethyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(N3CCN(c4ncccn4)CC3)n2)c1
InChIInChI=1S/C20H21N7O2/c1-29-18(28)15-4-2-5-16(14-15)24-19-21-9-6-17(25-19)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h2-9,14H,10-13H2,1H3,(H,21,24,25)
InChIKeyJYJHNCNIUYSXDL-UHFFFAOYSA-N
XLogP2.12
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
N-(3-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898966
methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112957918
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193417
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112898963) is methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(N3CCN(c4ncccn4)CC3)n2)c1.
What is the InChIKey of methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is JYJHNCNIUYSXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-29-18(28)15-4-2-5-16(14-15)24-19-21-9-6-17(25-19)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h2-9,14H,10-13H2,1H3,(H,21,24,25).
What are the key properties of methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 391.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112898963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).