4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine

C16H20N2 — CID 11195821

IUPAC4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine
SMILESCCCC#Cc1nc(C)c(C)c(C#CCCC)n1
InChIInChI=1S/C16H20N2/c1-5-7-9-11-15-13(3)14(4)17-16(18-15)12-10-8-6-2/h5-8H2,1-4H3
InChIKeyHDYMTEIYMVOBPX-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.40
Rot. Bonds2

About 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine

4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine (PubChem CID 11195821) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine
PubChem CID11195821
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine
SMILESCCCC#Cc1nc(C)c(C)c(C#CCCC)n1
InChIInChI=1S/C16H20N2/c1-5-7-9-11-15-13(3)14(4)17-16(18-15)12-10-8-6-2/h5-8H2,1-4H3
InChIKeyHDYMTEIYMVOBPX-UHFFFAOYSA-N
XLogP3.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine?
The IUPAC name of 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine (CID 11195821) is 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine.
What is the SMILES notation for 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine?
The canonical SMILES for 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine is CCCC#Cc1nc(C)c(C)c(C#CCCC)n1.
What is the InChIKey of 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine?
The InChIKey is HDYMTEIYMVOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-5-7-9-11-15-13(3)14(4)17-16(18-15)12-10-8-6-2/h5-8H2,1-4H3.
What are the key properties of 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine?
4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine has a molecular weight of 240.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,6-bis(pent-1-ynyl)pyrimidine is sourced from PubChem (CID 11195821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).