methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate

C20H19N5O2 — CID 143505896

IUPACmethyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
SMILESC/N=C/c1c(N)ncnc1Nc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H19N5O2/c1-22-11-17-18(21)23-12-24-19(17)25-16-9-7-14(8-10-16)13-3-5-15(6-4-13)20(26)27-2/h3-12H,1-2H3,(H3,21,23,24,25)/b22-11+
InChIKeyZKJLWNNAZVJKIU-SSDVNMTOSA-N
MW361.41 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate

methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate (PubChem CID 143505896) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
PubChem CID143505896
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
SMILESC/N=C/c1c(N)ncnc1Nc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H19N5O2/c1-22-11-17-18(21)23-12-24-19(17)25-16-9-7-14(8-10-16)13-3-5-15(6-4-13)20(26)27-2/h3-12H,1-2H3,(H3,21,23,24,25)/b22-11+
InChIKeyZKJLWNNAZVJKIU-SSDVNMTOSA-N
XLogP3.30
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate with MolForge

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Related Compounds

4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
CID 87198622
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135575665
N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
CID 86658970
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate (CID 143505896) is methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate is C/N=C/c1c(N)ncnc1Nc1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate?
The InChIKey is ZKJLWNNAZVJKIU-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-22-11-17-18(21)23-12-24-19(17)25-16-9-7-14(8-10-16)13-3-5-15(6-4-13)20(26)27-2/h3-12H,1-2H3,(H3,21,23,24,25)/b22-11+.
What are the key properties of methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate?
methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate has a molecular weight of 361.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate is sourced from PubChem (CID 143505896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).