2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide

C15H17Cl2N3O — CID 144572145

IUPAC2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
SMILESCC(C(N)=O)C1=CCCC=C1CCc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21)
InChIKeyMGNWANLPQGTUTD-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.48
Rot. Bonds5

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

2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide (PubChem CID 144572145) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide.

Molecular Properties

Compound Name2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
PubChem CID144572145
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
SMILESCC(C(N)=O)C1=CCCC=C1CCc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21)
InChIKeyMGNWANLPQGTUTD-UHFFFAOYSA-N
XLogP3.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(2,5-Dichloropyrimidin-4-yl)propyl]-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 149966253
N-[(1R,2S)-2-[(2,5-dichloropyrimidin-4-yl)methyl]cyclohexyl]acetamide
CID 58201006
2-(2-(2-(2,5-Dichloropyrimidin-4-yl)ethyl)phenyl)propanamide
CID 86712307
2-(2-(2-(2,5-Dichloropyrimidin-4-yl)ethyl)phenyl)-2-methylpropanamide
CID 86712313
2-(2-(2-(2,5-Dichloropyrimidin-4-yl)ethyl)phenyl)acetamide
CID 86712740
5-(6-Chloro-5-propylpyrimidin-4-yl)-3-methylpentanamide
CID 87758792
1-[2-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclopropyl]cyclopropane-1-carboxamide
CID 123341744
1-[2-[1-(2,5-Dichloropyrimidin-4-yl)propyl]-1-methylcyclopropyl]ethanone
CID 123597799
1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
CID 144572125
(Z)-3-[(Z)-5-(2,5-dichloropyrimidin-4-yl)pent-2-en-3-yl]-2-methylhex-3-enamide
CID 144572132
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
CID 144572142
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide?
The IUPAC name of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide (CID 144572145) is 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide.
What is the SMILES notation for 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide?
The canonical SMILES for 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide is CC(C(N)=O)C1=CCCC=C1CCc1nc(Cl)ncc1Cl.
What is the InChIKey of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide?
The InChIKey is MGNWANLPQGTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21).
What are the key properties of 2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide?
2-[6-[2-(2,5-dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide has a molecular weight of 326.23 g/mol, XLogP of 3.48, 5 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)ethyl]cyclohexa-1,5-dien-1-yl]propanamide is sourced from PubChem (CID 144572145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).