1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione

C12H12ClN3O3 — CID 66423555

IUPAC1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
SMILESNc1cccc(OCCn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H12ClN3O3/c13-10-7-16(12(18)15-11(10)17)4-5-19-9-3-1-2-8(14)6-9/h1-3,6-7H,4-5,14H2,(H,15,17,18)
InChIKeyKTBADVGUZLGDLH-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.85
Rot. Bonds4

About 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione

1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66423555) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
PubChem CID66423555
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
SMILESNc1cccc(OCCn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H12ClN3O3/c13-10-7-16(12(18)15-11(10)17)4-5-19-9-3-1-2-8(14)6-9/h1-3,6-7H,4-5,14H2,(H,15,17,18)
InChIKeyKTBADVGUZLGDLH-UHFFFAOYSA-N
XLogP0.85
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminophenoxy)propyl]-5-chloropyridin-2-one
CID 82151863
1-[2-(3-aminophenoxy)ethyl]-3-bromo-5-methylpyridin-2-one
CID 82147649
3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
CID 82097982
1-[2-(3-aminophenoxy)ethyl]-3-propoxypyridin-2-one
CID 82151843
5-chloro-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 66425761
2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
CID 82474779
1-[2-(3-aminophenoxy)ethyl]-6-methylpyridin-2-one
CID 60875846
5-[2-(3-aminophenoxy)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104734464
1-[3-(3-aminophenoxy)propyl]-3-bromopyridin-2-one
CID 82147667
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
CID 43365992
3-[2-(3-aminophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43365740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione (CID 66423555) is 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione is Nc1cccc(OCCn2cc(Cl)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is KTBADVGUZLGDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-10-7-16(12(18)15-11(10)17)4-5-19-9-3-1-2-8(14)6-9/h1-3,6-7H,4-5,14H2,(H,15,17,18).
What are the key properties of 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione?
1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 281.70 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66423555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).