pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride

C10H15ClN2O2 — CID 45259444

IUPACpent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride
SMILESCCC#CCOC(=O)C1CN=CNC1.Cl
InChIInChI=1S/C10H14N2O2.ClH/c1-2-3-4-5-14-10(13)9-6-11-8-12-7-9;/h8-9H,2,5-7H2,1H3,(H,11,12);1H
InChIKeyWJRJIIBNFVWGLU-UHFFFAOYSA-N
MW230.69 g/mol
LogP0.61
Rot. Bonds2

About pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride

pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride (PubChem CID 45259444) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namepent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride
PubChem CID45259444
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Namepent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride
SMILESCCC#CCOC(=O)C1CN=CNC1.Cl
InChIInChI=1S/C10H14N2O2.ClH/c1-2-3-4-5-14-10(13)9-6-11-8-12-7-9;/h8-9H,2,5-7H2,1H3,(H,11,12);1H
InChIKeyWJRJIIBNFVWGLU-UHFFFAOYSA-N
XLogP0.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 50.61
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
but-1-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10821238
[(Z)-3-methylpent-2-en-4-ynyl] 1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 10198169
pent-2-ynyl acetate
CID 11062392
3-oxo-3-pent-2-ynoxypropanoic acid
CID 139797532
pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
CID 166252503
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
CID 158193834
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
4-morpholin-4-ylbut-2-ynyl cyclohexanecarboxylate
CID 11976488
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677

Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride (CID 45259444) is pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride is CCC#CCOC(=O)C1CN=CNC1.Cl.
What is the InChIKey of pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride?
The InChIKey is WJRJIIBNFVWGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.ClH/c1-2-3-4-5-14-10(13)9-6-11-8-12-7-9;/h8-9H,2,5-7H2,1H3,(H,11,12);1H.
What are the key properties of pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride?
pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride has a molecular weight of 230.69 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl 1,4,5,6-tetrahydropyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 45259444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).