methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate

C12H17N5O2 — CID 116646737

IUPACmethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C12H17N5O2/c1-19-12(18)8-6-14-11(15-10(8)13)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H2,13,14,15)
InChIKeyCCGVRNXKAZZKGK-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.48
Rot. Bonds2

About methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate

methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate (PubChem CID 116646737) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate
PubChem CID116646737
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Namemethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C12H17N5O2/c1-19-12(18)8-6-14-11(15-10(8)13)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H2,13,14,15)
InChIKeyCCGVRNXKAZZKGK-UHFFFAOYSA-N
XLogP-0.48
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-2-(2,2-dimethylcyclopropyl)pyrimidine-5-carboxylate
CID 107924798
ethyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methylpyrimidine-5-carboxylate
CID 116647825
methyl 4-amino-2-(2,3-dihydro-1-benzofuran-3-yl)pyrimidine-5-carboxylate
CID 116646662
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702
methyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646751
1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 79974195
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine
CID 79974791
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81424395
methyl 4-amino-2-(2,2-dimethylpropyl)pyrimidine-5-carboxylate
CID 116646618
4-amino-2-(1-methylpiperidin-4-yl)pyrimidine-5-carboxylic acid
CID 116864964
methyl 4-(methylamino)-2-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxylate
CID 116865086
methyl 4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylate
CID 116646657

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate (CID 116646737) is methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(C2CN3CCN2CC3)nc1N.
What is the InChIKey of methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is CCGVRNXKAZZKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-19-12(18)8-6-14-11(15-10(8)13)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H2,13,14,15).
What are the key properties of methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate?
methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 263.30 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116646737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).