methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate

C14H16N4O2 — CID 66286930

IUPACmethyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N(C)Cc2cccc(N)c2)n1
InChIInChI=1S/C14H16N4O2/c1-18(9-10-4-3-5-11(15)8-10)12-6-7-16-13(17-12)14(19)20-2/h3-8H,9,15H2,1-2H3
InChIKeyMBQGUIHNAMBFPF-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate

methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate (PubChem CID 66286930) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate
PubChem CID66286930
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namemethyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N(C)Cc2cccc(N)c2)n1
InChIInChI=1S/C14H16N4O2/c1-18(9-10-4-3-5-11(15)8-10)12-6-7-16-13(17-12)14(19)20-2/h3-8H,9,15H2,1-2H3
InChIKeyMBQGUIHNAMBFPF-UHFFFAOYSA-N
XLogP1.48
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N-methylpyrimidin-4-amine
CID 61253794
methyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]pyrimidine-2-carboxylate
CID 66287348
N-[(3-aminophenyl)methyl]-N,4-dimethylpyrimidin-2-amine
CID 55154379
4-N-[(3-methoxyphenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794833
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
2-[(3-aminophenyl)methyl-(6-methoxy-2-pyridinyl)amino]acetamide
CID 63589902
N-[(3-methoxyphenyl)methyl]-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 171690653
methyl 6-[(3-methoxyphenyl)methyl-methylamino]pyrazine-2-carboxylate
CID 66455869
4-N-[(3-aminophenyl)methyl]-4-N-ethyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64828920
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
2-[(3-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 60709004
N-[(3-aminophenyl)methyl]-N-methylpyridin-4-amine
CID 60877422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate (CID 66286930) is methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(N(C)Cc2cccc(N)c2)n1.
What is the InChIKey of methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate?
The InChIKey is MBQGUIHNAMBFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18(9-10-4-3-5-11(15)8-10)12-6-7-16-13(17-12)14(19)20-2/h3-8H,9,15H2,1-2H3.
What are the key properties of methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate?
methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-aminophenyl)methyl-methylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 66286930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).