(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine

C22H36N2 — CID 134386277

IUPAC(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine
SMILESCCCCCCC1=N/C(=C(/C=C(C)C)C2CCCCC2)N(C)C=C1
InChIInChI=1S/C22H36N2/c1-5-6-7-11-14-20-15-16-24(4)22(23-20)21(17-18(2)3)19-12-9-8-10-13-19/h15-17,19H,5-14H2,1-4H3/b22-21+
InChIKeyVJLSNJZRFWNCQG-QURGRASLSA-N
MW328.54 g/mol
LogP6.61
Rot. Bonds7

About (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine

(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine (PubChem CID 134386277) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine.

Molecular Properties

Compound Name(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine
PubChem CID134386277
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine
SMILESCCCCCCC1=N/C(=C(/C=C(C)C)C2CCCCC2)N(C)C=C1
InChIInChI=1S/C22H36N2/c1-5-6-7-11-14-20-15-16-24(4)22(23-20)21(17-18(2)3)19-12-9-8-10-13-19/h15-17,19H,5-14H2,1-4H3/b22-21+
InChIKeyVJLSNJZRFWNCQG-QURGRASLSA-N
XLogP6.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine?
The IUPAC name of (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine (CID 134386277) is (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine.
What is the SMILES notation for (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine?
The canonical SMILES for (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine is CCCCCCC1=N/C(=C(/C=C(C)C)C2CCCCC2)N(C)C=C1.
What is the InChIKey of (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine?
The InChIKey is VJLSNJZRFWNCQG-QURGRASLSA-N. The full InChI is InChI=1S/C22H36N2/c1-5-6-7-11-14-20-15-16-24(4)22(23-20)21(17-18(2)3)19-12-9-8-10-13-19/h15-17,19H,5-14H2,1-4H3/b22-21+.
What are the key properties of (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine?
(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine has a molecular weight of 328.54 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine is sourced from PubChem (CID 134386277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).