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

C20H26N4O2 — CID 112876057

IUPACmethyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O2/c1-14-21-18(23-16-7-5-3-4-6-8-16)13-19(22-14)24-17-11-9-15(10-12-17)20(25)26-2/h9-13,16H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyGFNSCUMNSUQHOV-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.45
Rot. Bonds5

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

methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112876057) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112876057
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O2/c1-14-21-18(23-16-7-5-3-4-6-8-16)13-19(22-14)24-17-11-9-15(10-12-17)20(25)26-2/h9-13,16H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyGFNSCUMNSUQHOV-UHFFFAOYSA-N
XLogP4.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
4-N-cyclohexyl-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112869053
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
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
1-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50753143
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112876057) is methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NC3CCCCCC3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is GFNSCUMNSUQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-21-18(23-16-7-5-3-4-6-8-16)13-19(22-14)24-17-11-9-15(10-12-17)20(25)26-2/h9-13,16H,3-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112876057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).