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

C16H18N4O2 — CID 112867586

IUPACmethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CC3)nc(C)n2)cc1
InChIInChI=1S/C16H18N4O2/c1-10-17-14(9-15(18-10)20-13-7-8-13)19-12-5-3-11(4-6-12)16(21)22-2/h3-6,9,13H,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyJTIUKIJZVNEULB-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.89
Rot. Bonds5

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

methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112867586) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112867586
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namemethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CC3)nc(C)n2)cc1
InChIInChI=1S/C16H18N4O2/c1-10-17-14(9-15(18-10)20-13-7-8-13)19-12-5-3-11(4-6-12)16(21)22-2/h3-6,9,13H,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyJTIUKIJZVNEULB-UHFFFAOYSA-N
XLogP2.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
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
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[2-methyl-6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109364378
methyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939431
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112867586) is methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NC3CC3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is JTIUKIJZVNEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-17-14(9-15(18-10)20-13-7-8-13)19-12-5-3-11(4-6-12)16(21)22-2/h3-6,9,13H,7-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 298.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112867586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).