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

C20H20N4O2 — CID 112890483

IUPACmethyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(NCc3ccc(C)cc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-14-6-8-15(9-7-14)13-22-20-21-11-10-18(24-20)23-17-5-3-4-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyKNCAONPGDBNJOZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.93
Rot. Bonds6

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

methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112890483) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112890483
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(NCc3ccc(C)cc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-14-6-8-15(9-7-14)13-22-20-21-11-10-18(24-20)23-17-5-3-4-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyKNCAONPGDBNJOZ-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

Analyze methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 3-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889359
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
4-N-(4-bromo-3-methylphenyl)-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890498
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112890483) is methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(NCc3ccc(C)cc3)n2)c1.
What is the InChIKey of methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is KNCAONPGDBNJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-6-8-15(9-7-14)13-22-20-21-11-10-18(24-20)23-17-5-3-4-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-[(4-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 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112890483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).