2-chloro-4-prop-2-ynoxypyrimidine

C7H5ClN2O — CID 62338131

IUPAC2-chloro-4-prop-2-ynoxypyrimidine
SMILESC#CCOc1ccnc(Cl)n1
InChIInChI=1S/C7H5ClN2O/c1-2-5-11-6-3-4-9-7(8)10-6/h1,3-4H,5H2
InChIKeyBTYMREZFNZUGET-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.14
Rot. Bonds2

About 2-chloro-4-prop-2-ynoxypyrimidine

2-chloro-4-prop-2-ynoxypyrimidine (PubChem CID 62338131) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is 2-chloro-4-prop-2-ynoxypyrimidine.

Molecular Properties

Compound Name2-chloro-4-prop-2-ynoxypyrimidine
PubChem CID62338131
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name2-chloro-4-prop-2-ynoxypyrimidine
SMILESC#CCOc1ccnc(Cl)n1
InChIInChI=1S/C7H5ClN2O/c1-2-5-11-6-3-4-9-7(8)10-6/h1,3-4H,5H2
InChIKeyBTYMREZFNZUGET-UHFFFAOYSA-N
XLogP1.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethoxypyrimidine
CID 137976
4-Methoxy-2-pyrimidinamine
CID 67428
4-Methoxy-N-methyl-2-pyrimidinamine
CID 23422138
4-Methoxy-2-methylpyrimidine
CID 535905
4-(2,2-Dimethylpropoxy)pyrimidin-2-amine
CID 122536474
2-Chloro-4-methoxypyrimidine
CID 588935
2-Fluoro-4-methoxypyrimidine
CID 21791027
Bis-Pro-5FU
CID 155118873
2,4-Diethoxypyrimidine
CID 224854
4-Methoxypyrimidine
CID 303830
Pyrimidine, 2-amino-4-(2-dibutylaminoethoxy)-
CID 3025151
Pyrimidine, 2-amino-4-(2-diethylaminoethoxy)-
CID 3025152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-prop-2-ynoxypyrimidine?
The IUPAC name of 2-chloro-4-prop-2-ynoxypyrimidine (CID 62338131) is 2-chloro-4-prop-2-ynoxypyrimidine.
What is the SMILES notation for 2-chloro-4-prop-2-ynoxypyrimidine?
The canonical SMILES for 2-chloro-4-prop-2-ynoxypyrimidine is C#CCOc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-prop-2-ynoxypyrimidine?
The InChIKey is BTYMREZFNZUGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c1-2-5-11-6-3-4-9-7(8)10-6/h1,3-4H,5H2.
What are the key properties of 2-chloro-4-prop-2-ynoxypyrimidine?
2-chloro-4-prop-2-ynoxypyrimidine has a molecular weight of 168.58 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-prop-2-ynoxypyrimidine is sourced from PubChem (CID 62338131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).