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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Related Compounds

N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-propan-2-ylidenepyridin-2-amine
CID 156033214
N'-[(3Z)-2,4-difluorohexa-1,3,5-trien-3-yl]-N-[(3E)-2-methylpenta-1,3-dien-3-yl]ethanimidamide
CID 144199924
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine
CID 155584311
N-cyclohexa-1,3-dien-1-yl-N'-cyclohex-3-en-1-ylethanimidamide
CID 70875519
N-cyclohexa-1,3-dien-1-yl-N'-[(Z)-hex-4-enyl]ethanimidamide
CID 70875583
N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]cyclohexa-1,3-diene-1-carboximidamide
CID 89091557
4-ethyl-2-methyl-6-[(1Z)-penta-1,3-dienyl]-1,4-dihydropyrimidine
CID 123186985
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
CID 123682734
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
N-[(1E)-1-cyclopenta-1,3-dien-1-yl-2-methylbuta-1,3-dienyl]-N'-methylethanimidamide
CID 132127354
N-[(4Z,6E)-3,6-dimethylnona-4,6,8-trien-4-yl]-N'-ethenylethanimidamide
CID 134214393

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).