5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine

C11H16N2 — CID 155243022

IUPAC5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine
SMILESC=CCCC1=C(C)N=C(C)NC1=C
InChIInChI=1S/C11H16N2/c1-5-6-7-11-8(2)12-10(4)13-9(11)3/h5H,1-2,6-7H2,3-4H3,(H,12,13)
InChIKeyDGTVQBJTIDKOAC-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.76
Rot. Bonds3

About 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine

5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine (PubChem CID 155243022) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine
PubChem CID155243022
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine
SMILESC=CCCC1=C(C)N=C(C)NC1=C
InChIInChI=1S/C11H16N2/c1-5-6-7-11-8(2)12-10(4)13-9(11)3/h5H,1-2,6-7H2,3-4H3,(H,12,13)
InChIKeyDGTVQBJTIDKOAC-UHFFFAOYSA-N
XLogP2.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine?
The IUPAC name of 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine (CID 155243022) is 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine?
The canonical SMILES for 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine is C=CCCC1=C(C)N=C(C)NC1=C.
What is the InChIKey of 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine?
The InChIKey is DGTVQBJTIDKOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-5-6-7-11-8(2)12-10(4)13-9(11)3/h5H,1-2,6-7H2,3-4H3,(H,12,13).
What are the key properties of 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine?
5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine has a molecular weight of 176.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2,4-dimethyl-6-methylidene-1H-pyrimidine is sourced from PubChem (CID 155243022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).