methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C20H20N4O3 — CID 112860293

IUPACmethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-17-9-3-14(4-10-17)12-21-18-11-19(23-13-22-18)24-16-7-5-15(6-8-16)20(25)27-2/h3-11,13H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyMTJDECFCJKGXAC-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.63
Rot. Bonds7

About methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112860293) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112860293
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-17-9-3-14(4-10-17)12-21-18-11-19(23-13-22-18)24-16-7-5-15(6-8-16)20(25)27-2/h3-11,13H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyMTJDECFCJKGXAC-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 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[[6-(4-methoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358901
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112860298
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860263
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112860293) is methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NCc3ccc(OC)cc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is MTJDECFCJKGXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-17-9-3-14(4-10-17)12-21-18-11-19(23-13-22-18)24-16-7-5-15(6-8-16)20(25)27-2/h3-11,13H,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-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 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).