methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate

C24H28N6O2 — CID 19139370

IUPACmethyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1N
InChIInChI=1S/C24H28N6O2/c1-28(20-11-7-6-10-19(20)24(31)32-2)22-21(25)23(27-17-26-22)30-14-12-29(13-15-30)16-18-8-4-3-5-9-18/h3-11,17H,12-16,25H2,1-2H3
InChIKeyJXNQQMXBVBUSEQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19139370) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19139370
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Namemethyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1N
InChIInChI=1S/C24H28N6O2/c1-28(20-11-7-6-10-19(20)24(31)32-2)22-21(25)23(27-17-26-22)30-14-12-29(13-15-30)16-18-8-4-3-5-9-18/h3-11,17H,12-16,25H2,1-2H3
InChIKeyJXNQQMXBVBUSEQ-UHFFFAOYSA-N
XLogP2.94
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate with MolForge

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Related Compounds

6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19140056
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 1-[5-amino-6-(N-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19144549
N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19139319
4-(4-benzylpiperazin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19139386
methyl 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate (CID 19139370) is methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is JXNQQMXBVBUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-28(20-11-7-6-10-19(20)24(31)32-2)22-21(25)23(27-17-26-22)30-14-12-29(13-15-30)16-18-8-4-3-5-9-18/h3-11,17H,12-16,25H2,1-2H3.
What are the key properties of methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 432.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).