6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine

C13H20N2 — CID 118281581

IUPAC6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine
SMILESCCCCCC#CC1=CC(C)N=C(C)N1
InChIInChI=1S/C13H20N2/c1-4-5-6-7-8-9-13-10-11(2)14-12(3)15-13/h10-11H,4-7H2,1-3H3,(H,14,15)
InChIKeySFBHVRNTTWPWMX-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.86
Rot. Bonds3

About 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine

6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine (PubChem CID 118281581) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine
PubChem CID118281581
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine
SMILESCCCCCC#CC1=CC(C)N=C(C)N1
InChIInChI=1S/C13H20N2/c1-4-5-6-7-8-9-13-10-11(2)14-12(3)15-13/h10-11H,4-7H2,1-3H3,(H,14,15)
InChIKeySFBHVRNTTWPWMX-UHFFFAOYSA-N
XLogP2.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine?
The IUPAC name of 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine (CID 118281581) is 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine?
The canonical SMILES for 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine is CCCCCC#CC1=CC(C)N=C(C)N1.
What is the InChIKey of 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine?
The InChIKey is SFBHVRNTTWPWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-4-5-6-7-8-9-13-10-11(2)14-12(3)15-13/h10-11H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine?
6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine has a molecular weight of 204.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-1-ynyl-2,4-dimethyl-1,4-dihydropyrimidine is sourced from PubChem (CID 118281581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).