methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C17H24N4O2 — CID 143601807

IUPACmethyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(NCC12CCC(C(=O)OC)(CC1)CC2)c1cc(N)ncn1
InChIInChI=1S/C17H24N4O2/c1-12(13-9-14(18)21-11-20-13)19-10-16-3-6-17(7-4-16,8-5-16)15(22)23-2/h9,11,19H,1,3-8,10H2,2H3,(H2,18,20,21)
InChIKeyNDFAJSDQCPMCEK-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.13
Rot. Bonds5

About methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 143601807) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID143601807
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Namemethyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(NCC12CCC(C(=O)OC)(CC1)CC2)c1cc(N)ncn1
InChIInChI=1S/C17H24N4O2/c1-12(13-9-14(18)21-11-20-13)19-10-16-3-6-17(7-4-16,8-5-16)15(22)23-2/h9,11,19H,1,3-8,10H2,2H3,(H2,18,20,21)
InChIKeyNDFAJSDQCPMCEK-UHFFFAOYSA-N
XLogP2.13
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 143601807) is methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate is C=C(NCC12CCC(C(=O)OC)(CC1)CC2)c1cc(N)ncn1.
What is the InChIKey of methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is NDFAJSDQCPMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(13-9-14(18)21-11-20-13)19-10-16-3-6-17(7-4-16,8-5-16)15(22)23-2/h9,11,19H,1,3-8,10H2,2H3,(H2,18,20,21).
What are the key properties of methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(6-aminopyrimidin-4-yl)ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 143601807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).