2,4-bis(pent-1-ynyl)pyrimidine

C14H16N2 — CID 11367850

IUPAC2,4-bis(pent-1-ynyl)pyrimidine
SMILESCCCC#Cc1ccnc(C#CCCC)n1
InChIInChI=1S/C14H16N2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h11-12H,3-6H2,1-2H3
InChIKeyKSUDIASFPPMKMZ-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.78
Rot. Bonds2

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

2,4-bis(pent-1-ynyl)pyrimidine (PubChem CID 11367850) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2,4-bis(pent-1-ynyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(pent-1-ynyl)pyrimidine
PubChem CID11367850
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name2,4-bis(pent-1-ynyl)pyrimidine
SMILESCCCC#Cc1ccnc(C#CCCC)n1
InChIInChI=1S/C14H16N2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h11-12H,3-6H2,1-2H3
InChIKeyKSUDIASFPPMKMZ-UHFFFAOYSA-N
XLogP2.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.78
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 2,4-bis(pent-1-ynyl)pyrimidine?
The IUPAC name of 2,4-bis(pent-1-ynyl)pyrimidine (CID 11367850) is 2,4-bis(pent-1-ynyl)pyrimidine.
What is the SMILES notation for 2,4-bis(pent-1-ynyl)pyrimidine?
The canonical SMILES for 2,4-bis(pent-1-ynyl)pyrimidine is CCCC#Cc1ccnc(C#CCCC)n1.
What is the InChIKey of 2,4-bis(pent-1-ynyl)pyrimidine?
The InChIKey is KSUDIASFPPMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h11-12H,3-6H2,1-2H3.
What are the key properties of 2,4-bis(pent-1-ynyl)pyrimidine?
2,4-bis(pent-1-ynyl)pyrimidine has a molecular weight of 212.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(pent-1-ynyl)pyrimidine is sourced from PubChem (CID 11367850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).