[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate

C11H14N2O2 — CID 10198169

IUPAC[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESC#C/C(C)=C\COC(=O)C1CN=CNC1
InChIInChI=1S/C11H14N2O2/c1-3-9(2)4-5-15-11(14)10-6-12-8-13-7-10/h1,4,8,10H,5-7H2,2H3,(H,12,13)/b9-4-
InChIKeyPBPSOMFALSXIFM-WTKPLQERSA-N
MW206.24 g/mol
LogP0.36
Rot. Bonds3

About [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate

[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate (PubChem CID 10198169) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate
PubChem CID10198169
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESC#C/C(C)=C\COC(=O)C1CN=CNC1
InChIInChI=1S/C11H14N2O2/c1-3-9(2)4-5-15-11(14)10-6-12-8-13-7-10/h1,4,8,10H,5-7H2,2H3,(H,12,13)/b9-4-
InChIKeyPBPSOMFALSXIFM-WTKPLQERSA-N
XLogP0.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10607849
pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride
CID 45259444
but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10821238
[(Z)-3-methylhex-2-en-4-ynyl] acetate
CID 15758025
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 101030907
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
3-methylbut-2-enyl acetate
CID 87304509
2-[(Z)-3-methylpent-2-en-4-ynoxy]ethylidenecyclohexane
CID 24775974
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
CID 10035971

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate (CID 10198169) is [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate is C#C/C(C)=C\COC(=O)C1CN=CNC1.
What is the InChIKey of [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The InChIKey is PBPSOMFALSXIFM-WTKPLQERSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-9(2)4-5-15-11(14)10-6-12-8-13-7-10/h1,4,8,10H,5-7H2,2H3,(H,12,13)/b9-4-.
What are the key properties of [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 10198169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).