4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine

C14H18N2 — CID 139505739

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
SMILESC=C/C(=C\C=C/C)c1ccnc(C(C)C)n1
InChIInChI=1S/C14H18N2/c1-5-7-8-12(6-2)13-9-10-15-14(16-13)11(3)4/h5-11H,2H2,1,3-4H3/b7-5-,12-8+
InChIKeyKBCQXNCRDFOKSQ-BAIUDDDUSA-N
MW214.31 g/mol
LogP3.75
Rot. Bonds4

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine (PubChem CID 139505739) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
PubChem CID139505739
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
SMILESC=C/C(=C\C=C/C)c1ccnc(C(C)C)n1
InChIInChI=1S/C14H18N2/c1-5-7-8-12(6-2)13-9-10-15-14(16-13)11(3)4/h5-11H,2H2,1,3-4H3/b7-5-,12-8+
InChIKeyKBCQXNCRDFOKSQ-BAIUDDDUSA-N
XLogP3.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine (CID 139505739) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine is C=C/C(=C\C=C/C)c1ccnc(C(C)C)n1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine?
The InChIKey is KBCQXNCRDFOKSQ-BAIUDDDUSA-N. The full InChI is InChI=1S/C14H18N2/c1-5-7-8-12(6-2)13-9-10-15-14(16-13)11(3)4/h5-11H,2H2,1,3-4H3/b7-5-,12-8+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine?
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine has a molecular weight of 214.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 139505739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).