2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate

C18H24N2O2 — CID 166368741

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H24N2O2/c1-4-16-14(10-19-11-20-16)17(21)22-8-7-12-5-6-13-9-15(12)18(13,2)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyNIEPSLIYZOTIJN-ZFWWWQNUSA-N
MW300.40 g/mol
LogP3.58
Rot. Bonds5

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate (PubChem CID 166368741) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
PubChem CID166368741
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate
SMILESCCc1ncncc1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H24N2O2/c1-4-16-14(10-19-11-20-16)17(21)22-8-7-12-5-6-13-9-15(12)18(13,2)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyNIEPSLIYZOTIJN-ZFWWWQNUSA-N
XLogP3.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate (CID 166368741) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate is CCc1ncncc1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate?
The InChIKey is NIEPSLIYZOTIJN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-16-14(10-19-11-20-16)17(21)22-8-7-12-5-6-13-9-15(12)18(13,2)3/h5,10-11,13,15H,4,6-9H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 4-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 166368741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).