prop-2-ynyl pyrimidine-2-carboxylate

C8H6N2O2 — CID 15748930

IUPACprop-2-ynyl pyrimidine-2-carboxylate
SMILESC#CCOC(=O)c1ncccn1
InChIInChI=1S/C8H6N2O2/c1-2-6-12-8(11)7-9-4-3-5-10-7/h1,3-5H,6H2
InChIKeyUCQYFZMONOQHJC-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.27
Rot. Bonds2

About prop-2-ynyl pyrimidine-2-carboxylate

prop-2-ynyl pyrimidine-2-carboxylate (PubChem CID 15748930) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is prop-2-ynyl pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl pyrimidine-2-carboxylate
PubChem CID15748930
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Nameprop-2-ynyl pyrimidine-2-carboxylate
SMILESC#CCOC(=O)c1ncccn1
InChIInChI=1S/C8H6N2O2/c1-2-6-12-8(11)7-9-4-3-5-10-7/h1,3-5H,6H2
InChIKeyUCQYFZMONOQHJC-UHFFFAOYSA-N
XLogP0.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-3-ynyl pyrimidine-2-carboxylate
CID 171976037
prop-2-ynyl 3-methylpyridine-4-carboxylate
CID 131159987
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
prop-2-ynyl 2-chlorofuran-3-carboxylate
CID 130727677
3-amino-N-prop-2-ynoxypyridine-2-carboxamide
CID 130632587
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
prop-2-ynyl N-(1H-imidazol-2-yl)carbamate
CID 130693105
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate
CID 130744045

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl pyrimidine-2-carboxylate?
The IUPAC name of prop-2-ynyl pyrimidine-2-carboxylate (CID 15748930) is prop-2-ynyl pyrimidine-2-carboxylate.
What is the SMILES notation for prop-2-ynyl pyrimidine-2-carboxylate?
The canonical SMILES for prop-2-ynyl pyrimidine-2-carboxylate is C#CCOC(=O)c1ncccn1.
What is the InChIKey of prop-2-ynyl pyrimidine-2-carboxylate?
The InChIKey is UCQYFZMONOQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-2-6-12-8(11)7-9-4-3-5-10-7/h1,3-5H,6H2.
What are the key properties of prop-2-ynyl pyrimidine-2-carboxylate?
prop-2-ynyl pyrimidine-2-carboxylate has a molecular weight of 162.15 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl pyrimidine-2-carboxylate is sourced from PubChem (CID 15748930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).