1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione

C22H31BrN2O3 — CID 171529792

IUPAC1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCC(Oc1ccc(Br)cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H31BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-21(25-17-16-20(26)24-22(25)27)28-19-14-12-18(23)13-15-19/h12-17,21H,2-11H2,1H3,(H,24,26,27)
InChIKeyZOILSBKLXRQACD-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.80
Rot. Bonds13

About 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione

1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione (PubChem CID 171529792) has the molecular formula C22H31BrN2O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione
PubChem CID171529792
Molecular FormulaC22H31BrN2O3
Molecular Weight451.41 g/mol
Exact Mass450.15
IUPAC Name1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCC(Oc1ccc(Br)cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H31BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-21(25-17-16-20(26)24-22(25)27)28-19-14-12-18(23)13-15-19/h12-17,21H,2-11H2,1H3,(H,24,26,27)
InChIKeyZOILSBKLXRQACD-UHFFFAOYSA-N
XLogP5.80
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-hexadecoxypyrimidine-2,4-dione
CID 177191726
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline
CID 123513579
ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
CID 156889949
tridecan-5-yl 4-bromobenzoate
CID 603242
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
CID 159995900
1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
CID 142535865
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
CID 64868893
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione (CID 171529792) is 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione is CCCCCCCCCCCC(Oc1ccc(Br)cc1)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione?
The InChIKey is ZOILSBKLXRQACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O3/c1-2-3-4-5-6-7-8-9-10-11-21(25-17-16-20(26)24-22(25)27)28-19-14-12-18(23)13-15-19/h12-17,21H,2-11H2,1H3,(H,24,26,27).
What are the key properties of 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione?
1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione has a molecular weight of 451.41 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenoxy)dodecyl]pyrimidine-2,4-dione is sourced from PubChem (CID 171529792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).