4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

C13H14BrN3O2 — CID 103011768

IUPAC4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cc(N)ccc2Br)cc(=O)[nH]1
InChIInChI=1S/C13H14BrN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-5-8(15)3-4-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18)
InChIKeyWKXPHJOYTNMNQI-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.03
Rot. Bonds3

About 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one

4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103011768) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103011768
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cc(N)ccc2Br)cc(=O)[nH]1
InChIInChI=1S/C13H14BrN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-5-8(15)3-4-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18)
InChIKeyWKXPHJOYTNMNQI-UHFFFAOYSA-N
XLogP3.03
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578645
4-(3-amino-5-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103589203
4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114574312
4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107501039
4-(4-methoxyphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241209
4-(2-amino-6-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578866
4-[4-(aminomethyl)phenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114585914
4-(5-amino-2-methylphenoxy)-2-ethyl-1H-pyrimidin-6-one
CID 114578659
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114585964
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
4-[3-(aminomethyl)-5-methoxyphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 103568180
2-[4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)oxy]phenyl]acetic acid
CID 114585630

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 103011768) is 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(Oc2cc(N)ccc2Br)cc(=O)[nH]1.
What is the InChIKey of 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is WKXPHJOYTNMNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7(2)13-16-11(18)6-12(17-13)19-10-5-8(15)3-4-9(10)14/h3-7H,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 324.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).