5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide

C12H18N2-2 — CID 91446216

IUPAC5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide
SMILESCC[C-](C)C1=C(C)[N-]C(=C(C)C)N=C1
InChIInChI=1S/C12H18N2/c1-6-9(4)11-7-13-12(8(2)3)14-10(11)5/h7H,6H2,1-5H3/q-2
InChIKeySTTOLALSUAYLQN-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.97
Rot. Bonds2

About 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide

5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide (PubChem CID 91446216) has the molecular formula C12H18N2-2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide.

Molecular Properties

Compound Name5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide
PubChem CID91446216
Molecular FormulaC12H18N2-2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide
SMILESCC[C-](C)C1=C(C)[N-]C(=C(C)C)N=C1
InChIInChI=1S/C12H18N2/c1-6-9(4)11-7-13-12(8(2)3)14-10(11)5/h7H,6H2,1-5H3/q-2
InChIKeySTTOLALSUAYLQN-UHFFFAOYSA-N
XLogP3.97
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(4-ethyl-5-methyl-3,4-dihydropyridin-6-yl)methanimine
CID 123384655
5-butan-2-yl-6-methyl-2-propan-2-ylidene-1H-pyrimidine
CID 91446217
N-ethyl-1-(5-methyl-3,4-dihydropyridin-6-yl)ethanimine
CID 145259418

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide?
The IUPAC name of 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide (CID 91446216) is 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide.
What is the SMILES notation for 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide?
The canonical SMILES for 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide is CC[C-](C)C1=C(C)[N-]C(=C(C)C)N=C1.
What is the InChIKey of 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide?
The InChIKey is STTOLALSUAYLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-6-9(4)11-7-13-12(8(2)3)14-10(11)5/h7H,6H2,1-5H3/q-2.
What are the key properties of 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide?
5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide has a molecular weight of 190.29 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-methyl-2-propan-2-ylidenepyrimidin-3-ide is sourced from PubChem (CID 91446216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).