ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate

C23H31N5O2 — CID 19140791

IUPACethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2N)cc1
InChIInChI=1S/C23H31N5O2/c1-5-30-21(29)15-6-8-16(9-7-15)27-19-18(24)20(26-14-25-19)28-13-23(4)11-17(28)10-22(2,3)12-23/h6-9,14,17H,5,10-13,24H2,1-4H3,(H,25,26,27)
InChIKeyLGPVVOYADIHEBF-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.38
Rot. Bonds5

About ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19140791) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19140791
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Nameethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2N)cc1
InChIInChI=1S/C23H31N5O2/c1-5-30-21(29)15-6-8-16(9-7-15)27-19-18(24)20(26-14-25-19)28-13-23(4)11-17(28)10-22(2,3)12-23/h6-9,14,17H,5,10-13,24H2,1-4H3,(H,25,26,27)
InChIKeyLGPVVOYADIHEBF-UHFFFAOYSA-N
XLogP4.38
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(4-butylphenyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 22540007
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 19140820
N'-[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19140848
4-N-(3-methoxypropyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 19140775
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
N'-[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19140841
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
4-N-[(2-chlorophenyl)methyl]-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
CID 19140895
ethyl 4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144025
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate (CID 19140791) is ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(N3CC4(C)CC3CC(C)(C)C4)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is LGPVVOYADIHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-30-21(29)15-6-8-16(9-7-15)27-19-18(24)20(26-14-25-19)28-13-23(4)11-17(28)10-22(2,3)12-23/h6-9,14,17H,5,10-13,24H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 409.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19140791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).