2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide

C16H15Cl2N3O — CID 144572152

IUPAC2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1=CCCC=C1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C16H15Cl2N3O/c1-16(2,14(19)22)11-6-4-3-5-10(11)7-8-13-12(17)9-20-15(18)21-13/h5-6,9H,3-4H2,1-2H3,(H2,19,22)
InChIKeyRZMZZUMBSFHPSF-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.29
Rot. Bonds2

About 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide

2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide (PubChem CID 144572152) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide
PubChem CID144572152
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1=CCCC=C1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C16H15Cl2N3O/c1-16(2,14(19)22)11-6-4-3-5-10(11)7-8-13-12(17)9-20-15(18)21-13/h5-6,9H,3-4H2,1-2H3,(H2,19,22)
InChIKeyRZMZZUMBSFHPSF-UHFFFAOYSA-N
XLogP3.29
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
CID 144572125
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171
4-[2-(2,5-Dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one
CID 177314369

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide (CID 144572152) is 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)C1=CCCC=C1C#Cc1nc(Cl)ncc1Cl.
What is the InChIKey of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide?
The InChIKey is RZMZZUMBSFHPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c1-16(2,14(19)22)11-6-4-3-5-10(11)7-8-13-12(17)9-20-15(18)21-13/h5-6,9H,3-4H2,1-2H3,(H2,19,22).
What are the key properties of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide?
2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide has a molecular weight of 336.22 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide is sourced from PubChem (CID 144572152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).