ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C22H24N4O2 — CID 112872020

IUPACethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-4-28-22(27)18-9-11-19(12-10-18)26-21-13-20(24-16(3)25-21)23-14-17-7-5-15(2)6-8-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26)
InChIKeySOKUEQOMHDNCIX-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.63
Rot. Bonds7

About ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112872020) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112872020
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NCc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-4-28-22(27)18-9-11-19(12-10-18)26-21-13-20(24-16(3)25-21)23-14-17-7-5-15(2)6-8-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26)
InChIKeySOKUEQOMHDNCIX-UHFFFAOYSA-N
XLogP4.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
4-N-(4-bromophenyl)-2-methyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871986
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112872493
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156091
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112872020) is ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(NCc3ccc(C)cc3)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is SOKUEQOMHDNCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-28-22(27)18-9-11-19(12-10-18)26-21-13-20(24-16(3)25-21)23-14-17-7-5-15(2)6-8-17/h5-13H,4,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112872020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).