methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate

C23H26N4O2 — CID 112877772

IUPACmethyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)(C)C)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-15-24-20(26-17-12-10-16(11-13-17)22(28)29-5)14-21(25-15)27-19-9-7-6-8-18(19)23(2,3)4/h6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyJOFHPXKWSUUAET-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.36
Rot. Bonds5

About methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112877772) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112877772
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namemethyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)(C)C)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-15-24-20(26-17-12-10-16(11-13-17)22(28)29-5)14-21(25-15)27-19-9-7-6-8-18(19)23(2,3)4/h6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyJOFHPXKWSUUAET-UHFFFAOYSA-N
XLogP5.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
N-(2-tert-butylphenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112849731
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
4-N-(2-tert-butylphenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869548

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112877772) is methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)(C)C)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is JOFHPXKWSUUAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-24-20(26-17-12-10-16(11-13-17)22(28)29-5)14-21(25-15)27-19-9-7-6-8-18(19)23(2,3)4/h6-14H,1-5H3,(H2,24,25,26,27).
What are the key properties of methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).