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

C13H17N3O3 — CID 3236649

IUPACN-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide
SMILESCC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H17N3O3/c1-4-5-6-7-8-11(17)14-10-9-12(18-2)16-13(15-10)19-3/h9H,6-8H2,1-3H3,(H,14,15,16,17)
InChIKeyCXPFAJAHRRKOTD-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.63
Rot. Bonds6

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

N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide (PubChem CID 3236649) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide
PubChem CID3236649
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide
SMILESCC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H17N3O3/c1-4-5-6-7-8-11(17)14-10-9-12(18-2)16-13(15-10)19-3/h9H,6-8H2,1-3H3,(H,14,15,16,17)
InChIKeyCXPFAJAHRRKOTD-UHFFFAOYSA-N
XLogP1.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide (CID 3236649) is N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide is CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide?
The InChIKey is CXPFAJAHRRKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-5-6-7-8-11(17)14-10-9-12(18-2)16-13(15-10)19-3/h9H,6-8H2,1-3H3,(H,14,15,16,17).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide?
N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide has a molecular weight of 263.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)hept-5-ynamide is sourced from PubChem (CID 3236649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).