methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate

C21H22N4O3 — CID 112880344

IUPACmethyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
SMILESCOCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-27-12-11-22-18-14-19(25-20(24-18)15-7-4-3-5-8-15)23-17-10-6-9-16(13-17)21(26)28-2/h3-10,13-14H,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyHQYSFDAXGKZHFO-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds8

About methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate (PubChem CID 112880344) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
PubChem CID112880344
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
SMILESCOCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-27-12-11-22-18-14-19(25-20(24-18)15-7-4-3-5-8-15)23-17-10-6-9-16(13-17)21(26)28-2/h3-10,13-14H,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyHQYSFDAXGKZHFO-UHFFFAOYSA-N
XLogP3.73
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342
methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112879396
N-(3-acetylphenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853174
6-hydrazinyl-N-(2-methoxyethyl)-2-phenylpyrimidin-4-amine
CID 112559970
N-(2-methoxyethyl)-6-(3-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853236
4-N-(3,4-dimethylphenyl)-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880429
N-(3-fluorophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853177
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
6-N-(2-methoxyethyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880373
N-tert-butyl-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853130

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate (CID 112880344) is methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate is COCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate?
The InChIKey is HQYSFDAXGKZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-12-11-22-18-14-19(25-20(24-18)15-7-4-3-5-8-15)23-17-10-6-9-16(13-17)21(26)28-2/h3-10,13-14H,11-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112880344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).