2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile

C9H7N3O — CID 130541170

IUPAC2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
SMILESC#CCOc1nc(C)ncc1C#N
InChIInChI=1S/C9H7N3O/c1-3-4-13-9-8(5-10)6-11-7(2)12-9/h1,6H,4H2,2H3
InChIKeyROJSJLFLEYTJRR-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.67
Rot. Bonds2

About 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile

2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile (PubChem CID 130541170) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
PubChem CID130541170
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
SMILESC#CCOc1nc(C)ncc1C#N
InChIInChI=1S/C9H7N3O/c1-3-4-13-9-8(5-10)6-11-7(2)12-9/h1,6H,4H2,2H3
InChIKeyROJSJLFLEYTJRR-UHFFFAOYSA-N
XLogP0.67
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.67
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

4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
CID 12677182
3-prop-2-ynoxypyridazine-4-carbonitrile
CID 80510731
2-prop-2-ynoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 55207841
4-(2-fluoro-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755295
4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755953
4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755249
4-methyl-2-prop-2-ynoxybenzonitrile
CID 62302638
4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
CID 10155937
2-methyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82655671
5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
CID 100584969
2-prop-2-ynoxybenzonitrile
CID 11040948
4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile
CID 22326747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile (CID 130541170) is 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile is C#CCOc1nc(C)ncc1C#N.
What is the InChIKey of 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile?
The InChIKey is ROJSJLFLEYTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-3-4-13-9-8(5-10)6-11-7(2)12-9/h1,6H,4H2,2H3.
What are the key properties of 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile?
2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 130541170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).