3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

C15H16Cl2N4O2 — CID 55933060

IUPAC3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NCCNc1ncccn1
InChIInChI=1S/C15H16Cl2N4O2/c16-12-3-2-11(10-13(12)17)23-9-4-14(22)18-7-8-21-15-19-5-1-6-20-15/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,19,20,21)
InChIKeyYTBJSLKOXQTISJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.78
Rot. Bonds8

About 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (PubChem CID 55933060) has the molecular formula C15H16Cl2N4O2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
PubChem CID55933060
Molecular FormulaC15H16Cl2N4O2
Molecular Weight355.23 g/mol
Exact Mass354.07
IUPAC Name3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NCCNc1ncccn1
InChIInChI=1S/C15H16Cl2N4O2/c16-12-3-2-11(10-13(12)17)23-9-4-14(22)18-7-8-21-15-19-5-1-6-20-15/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,19,20,21)
InChIKeyYTBJSLKOXQTISJ-UHFFFAOYSA-N
XLogP2.78
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109633
(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107832849
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107846232
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443
3-(3,4-dimethylphenoxy)-N-(2-pyrimidin-2-ylethyl)propanamide
CID 138049489
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
3-(3,4-dichlorophenoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 61021525

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The IUPAC name of 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (CID 55933060) is 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is O=C(CCOc1ccc(Cl)c(Cl)c1)NCCNc1ncccn1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The InChIKey is YTBJSLKOXQTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2/c16-12-3-2-11(10-13(12)17)23-9-4-14(22)18-7-8-21-15-19-5-1-6-20-15/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,19,20,21).
What are the key properties of 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide has a molecular weight of 355.23 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 55933060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).