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

C21H30ClN3O2 — CID 145324961

IUPACethane;methyl 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.CC
InChIInChI=1S/C19H24ClN3O2.C2H6/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;1-2/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23);1-2H3/b13-5+,14-6+;
InChIKeyHISUVZGVBRLJBJ-HGYMEXNASA-N
MW391.94 g/mol
LogP3.31
Rot. Bonds4

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

ethane;methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 145324961) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is ethane;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 Nameethane;methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID145324961
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Nameethane;methyl 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.CC
InChIInChI=1S/C19H24ClN3O2.C2H6/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;1-2/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23);1-2H3/b13-5+,14-6+;
InChIKeyHISUVZGVBRLJBJ-HGYMEXNASA-N
XLogP3.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 145324962

Frequently Asked Questions

What is the IUPAC name of ethane;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 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) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;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 HISUVZGVBRLJBJ-HGYMEXNASA-N. The full InChI is InChI=1S/C19H24ClN3O2.C2H6/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;1-2/h4-6,11-12,15-16H,1,7-10H2,2-3H3,(H,21,22,23);1-2H3/b13-5+,14-6+;.
What are the key properties of ethane;methyl 3-[[(5E,6E)-2-chloro-5-ethylidene-6-prop-2-enylidenepyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethane;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 391.94 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145324961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).