methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C19H24ClN3O2 — CID 145324962

IUPACmethyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESC=C/C=c1/nc(Cl)nc(NC2C3CCC(CC3)C2C(=O)OC)/c1=C/C
InChIInChI=1S/C19H24ClN3O2/c1-4-6-14-13(5-2)17(23-19(20)21-14)22-16-12-9-7-11(8-10-12)15(16)18(24)25-3/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23)/b13-5+,14-6+
InChIKeyXQQDGKGALOSXLH-ACFHMISVSA-N
MW361.87 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 145324962) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID145324962
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Namemethyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESC=C/C=c1/nc(Cl)nc(NC2C3CCC(CC3)C2C(=O)OC)/c1=C/C
InChIInChI=1S/C19H24ClN3O2/c1-4-6-14-13(5-2)17(23-19(20)21-14)22-16-12-9-7-11(8-10-12)15(16)18(24)25-3/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23)/b13-5+,14-6+
InChIKeyXQQDGKGALOSXLH-ACFHMISVSA-N
XLogP2.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 145324961

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 145324962) is methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is C=C/C=c1/nc(Cl)nc(NC2C3CCC(CC3)C2C(=O)OC)/c1=C/C.
What is the InChIKey of methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XQQDGKGALOSXLH-ACFHMISVSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-4-6-14-13(5-2)17(23-19(20)21-14)22-16-12-9-7-11(8-10-12)15(16)18(24)25-3/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23)/b13-5+,14-6+.
What are the key properties of methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 145324962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).