but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate

C9H12N2O2 — CID 10821238

IUPACbut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESCCC#COC(=O)C1CN=CNC1
InChIInChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,2,5-6H2,1H3,(H,10,11)
InChIKeyZQOOJMFVRHHJOZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.15
Rot. Bonds1

About but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate

but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate (PubChem CID 10821238) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
PubChem CID10821238
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namebut-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
SMILESCCC#COC(=O)C1CN=CNC1
InChIInChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,2,5-6H2,1H3,(H,10,11)
InChIKeyZQOOJMFVRHHJOZ-UHFFFAOYSA-N
XLogP0.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate (CID 10821238) is but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate is CCC#COC(=O)C1CN=CNC1.
What is the InChIKey of but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
The InChIKey is ZQOOJMFVRHHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-3-4-13-9(12)8-5-10-7-11-6-8/h7-8H,2,5-6H2,1H3,(H,10,11).
What are the key properties of but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate?
but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 10821238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).