6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid

C9H8N2O3 — CID 107554632

IUPAC6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid
SMILESC#CCOc1nc(C)cc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c1-3-4-14-9-10-6(2)5-7(11-9)8(12)13/h1,5H,4H2,2H3,(H,12,13)
InChIKeyMWILDUUJSMHTFC-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.50
Rot. Bonds3

About 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid

6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid (PubChem CID 107554632) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid
PubChem CID107554632
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid
SMILESC#CCOc1nc(C)cc(C(=O)O)n1
InChIInChI=1S/C9H8N2O3/c1-3-4-14-9-10-6(2)5-7(11-9)8(12)13/h1,5H,4H2,2H3,(H,12,13)
InChIKeyMWILDUUJSMHTFC-UHFFFAOYSA-N
XLogP0.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.50
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 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid (CID 107554632) is 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid is C#CCOc1nc(C)cc(C(=O)O)n1.
What is the InChIKey of 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid?
The InChIKey is MWILDUUJSMHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-3-4-14-9-10-6(2)5-7(11-9)8(12)13/h1,5H,4H2,2H3,(H,12,13).
What are the key properties of 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid?
6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).