methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C16H22N4O3 — CID 71123340

IUPACmethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(N)ncn3)(CC1)CC2
InChIInChI=1S/C16H22N4O3/c1-23-14(22)16-5-2-15(3-6-16,4-7-16)9-18-13(21)11-8-12(17)20-10-19-11/h8,10H,2-7,9H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyUQVYSZPKWOOVMG-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.30
Rot. Bonds4

About methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 71123340) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID71123340
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namemethyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(N)ncn3)(CC1)CC2
InChIInChI=1S/C16H22N4O3/c1-23-14(22)16-5-2-15(3-6-16,4-7-16)9-18-13(21)11-8-12(17)20-10-19-11/h8,10H,2-7,9H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyUQVYSZPKWOOVMG-UHFFFAOYSA-N
XLogP1.30
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 71123340) is methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(N)ncn3)(CC1)CC2.
What is the InChIKey of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is UQVYSZPKWOOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-23-14(22)16-5-2-15(3-6-16,4-7-16)9-18-13(21)11-8-12(17)20-10-19-11/h8,10H,2-7,9H2,1H3,(H,18,21)(H2,17,19,20).
What are the key properties of methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6-aminopyrimidine-4-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 71123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).