5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine

C21H28N2 — CID 170222028

IUPAC5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2cncnc2)C[C@H]1C(=C)C
InChIInChI=1S/C21H28N2/c1-6-21(5)11-10-19(12-20(21)16(2)3)17(4)8-7-9-18-13-22-15-23-14-18/h6-7,9,13-15,19-20H,1-2,4,8,10-12H2,3,5H3/b9-7+/t19-,20+,21-/m1/s1
InChIKeyKXBIZBKXSDVXQJ-JPIQFJKMSA-N
MW308.47 g/mol
LogP5.62
Rot. Bonds6

About 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine

5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine (PubChem CID 170222028) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine.

Molecular Properties

Compound Name5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine
PubChem CID170222028
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2cncnc2)C[C@H]1C(=C)C
InChIInChI=1S/C21H28N2/c1-6-21(5)11-10-19(12-20(21)16(2)3)17(4)8-7-9-18-13-22-15-23-14-18/h6-7,9,13-15,19-20H,1-2,4,8,10-12H2,3,5H3/b9-7+/t19-,20+,21-/m1/s1
InChIKeyKXBIZBKXSDVXQJ-JPIQFJKMSA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine?
The IUPAC name of 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine (CID 170222028) is 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine.
What is the SMILES notation for 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine?
The canonical SMILES for 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine is C=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2cncnc2)C[C@H]1C(=C)C.
What is the InChIKey of 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine?
The InChIKey is KXBIZBKXSDVXQJ-JPIQFJKMSA-N. The full InChI is InChI=1S/C21H28N2/c1-6-21(5)11-10-19(12-20(21)16(2)3)17(4)8-7-9-18-13-22-15-23-14-18/h6-7,9,13-15,19-20H,1-2,4,8,10-12H2,3,5H3/b9-7+/t19-,20+,21-/m1/s1.
What are the key properties of 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine?
5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine has a molecular weight of 308.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]pyrimidine is sourced from PubChem (CID 170222028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).