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

C20H20N4O2 — CID 112889930

IUPACmethyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2C)n1
InChIInChI=1S/C20H20N4O2/c1-14-7-3-4-8-15(14)13-22-20-21-12-11-18(24-20)23-17-10-6-5-9-16(17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyIZJCYJUHMARGSO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.93
Rot. Bonds6

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

methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112889930) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112889930
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2C)n1
InChIInChI=1S/C20H20N4O2/c1-14-7-3-4-8-15(14)13-22-20-21-12-11-18(24-20)23-17-10-6-5-9-16(17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyIZJCYJUHMARGSO-UHFFFAOYSA-N
XLogP3.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112893624
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112889930) is methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(NCc2ccccc2C)n1.
What is the InChIKey of methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is IZJCYJUHMARGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-7-3-4-8-15(14)13-22-20-21-12-11-18(24-20)23-17-10-6-5-9-16(17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).