methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate

C20H20N4O3 — CID 112892481

IUPACmethyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(NCc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H20N4O3/c1-26-17-8-6-14(7-9-17)13-22-18-10-11-21-20(24-18)23-16-5-3-4-15(12-16)19(25)27-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyPVZSABBEDGYVII-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.63
Rot. Bonds7

About methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112892481) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
PubChem CID112892481
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(NCc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H20N4O3/c1-26-17-8-6-14(7-9-17)13-22-18-10-11-21-20(24-18)23-16-5-3-4-15(12-16)19(25)27-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyPVZSABBEDGYVII-UHFFFAOYSA-N
XLogP3.63
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-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-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
2-N-(3-bromophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate (CID 112892481) is methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(NCc3ccc(OC)cc3)n2)c1.
What is the InChIKey of methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is PVZSABBEDGYVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-17-8-6-14(7-9-17)13-22-18-10-11-21-20(24-18)23-16-5-3-4-15(12-16)19(25)27-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112892481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).