N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide

C13H17N3O — CID 154505217

IUPACN-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide
SMILESCC#CCCCC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C13H17N3O/c1-4-5-6-7-8-12(17)16-13-14-10(2)9-11(3)15-13/h9H,6-8H2,1-3H3,(H,14,15,16,17)
InChIKeyCOUAXEXLUPITMD-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.23
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide

N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide (PubChem CID 154505217) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide
PubChem CID154505217
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide
SMILESCC#CCCCC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C13H17N3O/c1-4-5-6-7-8-12(17)16-13-14-10(2)9-11(3)15-13/h9H,6-8H2,1-3H3,(H,14,15,16,17)
InChIKeyCOUAXEXLUPITMD-UHFFFAOYSA-N
XLogP2.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-5-oxo-5-phenylpentanamide
CID 108807515
N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide
CID 3236649
N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutanamide
CID 924685
N-(4,6-dimethylpyrimidin-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79287533
2-(tert-butylamino)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 79256943
3-(4-chlorophenyl)sulfanyl-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 17257510
3-(3-aminophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 61092948
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
4,6-dimethyl-N-pent-3-ynylpyrimidin-2-amine;N-(4,6-dimethylpyrimidin-2-yl)-N-pent-3-ynylacetamide;methane
CID 157258578
ethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
CID 51056605
5-[(2,6-dimethylpyrimidin-4-yl)amino]-5-oxopentanoate
CID 6969751
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 108787881

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide (CID 154505217) is N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide is CC#CCCCC(=O)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide?
The InChIKey is COUAXEXLUPITMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-5-6-7-8-12(17)16-13-14-10(2)9-11(3)15-13/h9H,6-8H2,1-3H3,(H,14,15,16,17).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide?
N-(4,6-dimethylpyrimidin-2-yl)hept-5-ynamide has a molecular weight of 231.30 g/mol, XLogP of 2.23, 4 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)hept-5-ynamide is sourced from PubChem (CID 154505217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).