N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide

C11H13N3O — CID 126855001

IUPACN-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1nc(C)cc(C)n1
InChIInChI=1S/C11H13N3O/c1-4-5-11(15)12-7-10-13-8(2)6-9(3)14-10/h6H,7H2,1-3H3,(H,12,15)
InChIKeyGZYSOQXKRDMXNP-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.73
Rot. Bonds2

About N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide

N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide (PubChem CID 126855001) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide
PubChem CID126855001
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1nc(C)cc(C)n1
InChIInChI=1S/C11H13N3O/c1-4-5-11(15)12-7-10-13-8(2)6-9(3)14-10/h6H,7H2,1-3H3,(H,12,15)
InChIKeyGZYSOQXKRDMXNP-UHFFFAOYSA-N
XLogP0.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide (CID 126855001) is N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide is CC#CC(=O)NCc1nc(C)cc(C)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide?
The InChIKey is GZYSOQXKRDMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-4-5-11(15)12-7-10-13-8(2)6-9(3)14-10/h6H,7H2,1-3H3,(H,12,15).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide?
N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide has a molecular weight of 203.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide is sourced from PubChem (CID 126855001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).