2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine

C23H26N2 — CID 11393372

IUPAC2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine
SMILESCCCCC#Cc1nc(C)c(C)c(C#CCCCc2ccccc2)n1
InChIInChI=1S/C23H26N2/c1-4-5-6-13-18-23-24-20(3)19(2)22(25-23)17-12-8-11-16-21-14-9-7-10-15-21/h7,9-10,14-15H,4-6,8,11,16H2,1-3H3
InChIKeySXMJRFCULRVIRX-UHFFFAOYSA-N
MW330.48 g/mol
LogP5.01
Rot. Bonds5

About 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine

2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine (PubChem CID 11393372) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine.

Molecular Properties

Compound Name2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine
PubChem CID11393372
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine
SMILESCCCCC#Cc1nc(C)c(C)c(C#CCCCc2ccccc2)n1
InChIInChI=1S/C23H26N2/c1-4-5-6-13-18-23-24-20(3)19(2)22(25-23)17-12-8-11-16-21-14-9-7-10-15-21/h7,9-10,14-15H,4-6,8,11,16H2,1-3H3
InChIKeySXMJRFCULRVIRX-UHFFFAOYSA-N
XLogP5.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine?
The IUPAC name of 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine (CID 11393372) is 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine.
What is the SMILES notation for 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine?
The canonical SMILES for 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine is CCCCC#Cc1nc(C)c(C)c(C#CCCCc2ccccc2)n1.
What is the InChIKey of 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine?
The InChIKey is SXMJRFCULRVIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-4-5-6-13-18-23-24-20(3)19(2)22(25-23)17-12-8-11-16-21-14-9-7-10-15-21/h7,9-10,14-15H,4-6,8,11,16H2,1-3H3.
What are the key properties of 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine?
2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine has a molecular weight of 330.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4,5-dimethyl-6-(5-phenylpent-1-ynyl)pyrimidine is sourced from PubChem (CID 11393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).