ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate

C14H21N5O2 — CID 116647825

IUPACethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C14H21N5O2/c1-3-21-14(20)11-9(2)16-13(17-12(11)15)10-8-18-4-6-19(10)7-5-18/h10H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyWCUYZYZWVOVEIX-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.22
Rot. Bonds3

About ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate

ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate (PubChem CID 116647825) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate
PubChem CID116647825
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C14H21N5O2/c1-3-21-14(20)11-9(2)16-13(17-12(11)15)10-8-18-4-6-19(10)7-5-18/h10H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyWCUYZYZWVOVEIX-UHFFFAOYSA-N
XLogP0.22
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate (CID 116647825) is ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(C2CN3CCN2CC3)nc1N.
What is the InChIKey of ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is WCUYZYZWVOVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-21-14(20)11-9(2)16-13(17-12(11)15)10-8-18-4-6-19(10)7-5-18/h10H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 116647825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).