methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

C21H22N4O3 — CID 112918264

IUPACmethyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3OC)n2)c1
InChIInChI=1S/C21H22N4O3/c1-14-11-19(22-13-16-7-4-5-10-18(16)27-2)25-21(23-14)24-17-9-6-8-15(12-17)20(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyFPLBIKRNEWGKQH-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.94
Rot. Bonds7

About methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112918264) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112918264
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3OC)n2)c1
InChIInChI=1S/C21H22N4O3/c1-14-11-19(22-13-16-7-4-5-10-18(16)27-2)25-21(23-14)24-17-9-6-8-15(12-17)20(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyFPLBIKRNEWGKQH-UHFFFAOYSA-N
XLogP3.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
2-N-(3,4-dimethoxyphenyl)-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918255
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
2-N-(4-tert-butylphenyl)-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918230
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
2-N-(2,6-dichlorophenyl)-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112918264) is methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3OC)n2)c1.
What is the InChIKey of methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is FPLBIKRNEWGKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-11-19(22-13-16-7-4-5-10-18(16)27-2)25-21(23-14)24-17-9-6-8-15(12-17)20(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112918264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).