methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate

C23H26N4O2 — CID 112876113

IUPACmethyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N(Cc3ccccc3)C(C)C)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)27(15-18-8-6-5-7-9-18)22-14-21(24-17(3)25-22)26-20-12-10-19(11-13-20)23(28)29-4/h5-14,16H,15H2,1-4H3,(H,24,25,26)
InChIKeyOVFQGTIBEDMZLI-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.73
Rot. Bonds7

About methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112876113) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112876113
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namemethyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N(Cc3ccccc3)C(C)C)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)27(15-18-8-6-5-7-9-18)22-14-21(24-17(3)25-22)26-20-12-10-19(11-13-20)23(28)29-4/h5-14,16H,15H2,1-4H3,(H,24,25,26)
InChIKeyOVFQGTIBEDMZLI-UHFFFAOYSA-N
XLogP4.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-benzyl-6-N-(3-methoxyphenyl)-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112876099
methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112900117
2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194876
4-N-benzyl-6-N,2-dimethyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80754444
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
N-[4-[[6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112872267
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
4-N-benzyl-6-N-[(4-methoxyphenyl)methyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112872925
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 112874437
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
4-N-benzyl-6-N-butyl-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate (CID 112876113) is methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(N(Cc3ccccc3)C(C)C)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is OVFQGTIBEDMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16(2)27(15-18-8-6-5-7-9-18)22-14-21(24-17(3)25-22)26-20-12-10-19(11-13-20)23(28)29-4/h5-14,16H,15H2,1-4H3,(H,24,25,26).
What are the key properties of methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).