methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate

C22H22N4O2 — CID 112934184

IUPACmethyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccccc3)cc(N3CCCC3)n2)c1
InChIInChI=1S/C22H22N4O2/c1-28-21(27)17-10-7-11-18(14-17)23-22-24-19(16-8-3-2-4-9-16)15-20(25-22)26-12-5-6-13-26/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,23,24,25)
InChIKeyIZPZVWAJYUDZAI-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.27
Rot. Bonds5

About methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate

methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 112934184) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
PubChem CID112934184
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namemethyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccccc3)cc(N3CCCC3)n2)c1
InChIInChI=1S/C22H22N4O2/c1-28-21(27)17-10-7-11-18(14-17)23-22-24-19(16-8-3-2-4-9-16)15-20(25-22)26-12-5-6-13-26/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,23,24,25)
InChIKeyIZPZVWAJYUDZAI-UHFFFAOYSA-N
XLogP4.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
CID 112937685
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
4-phenyl-N-(4-propan-2-yloxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934172
N-(3-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-amine
CID 112938030
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112957918
N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936317
4-(3-methylpiperidin-1-yl)-N,6-diphenylpyrimidin-2-amine
CID 112938025
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate (CID 112934184) is methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(-c3ccccc3)cc(N3CCCC3)n2)c1.
What is the InChIKey of methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is IZPZVWAJYUDZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-28-21(27)17-10-7-11-18(14-17)23-22-24-19(16-8-3-2-4-9-16)15-20(25-22)26-12-5-6-13-26/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,23,24,25).
What are the key properties of methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate?
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 374.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 112934184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).