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

C13H13Cl2N3O2 — CID 107501039

IUPAC4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cc(Cl)c(Cl)cc2N)cc(=O)[nH]1
InChIInChI=1S/C13H13Cl2N3O2/c1-6(2)13-17-11(19)5-12(18-13)20-10-4-8(15)7(14)3-9(10)16/h3-6H,16H2,1-2H3,(H,17,18,19)
InChIKeyXGZAUCKSLXEVHE-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.57
Rot. Bonds3

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

4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 107501039) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID107501039
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cc(Cl)c(Cl)cc2N)cc(=O)[nH]1
InChIInChI=1S/C13H13Cl2N3O2/c1-6(2)13-17-11(19)5-12(18-13)20-10-4-8(15)7(14)3-9(10)16/h3-6H,16H2,1-2H3,(H,17,18,19)
InChIKeyXGZAUCKSLXEVHE-UHFFFAOYSA-N
XLogP3.57
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 107501039) is 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(Oc2cc(Cl)c(Cl)cc2N)cc(=O)[nH]1.
What is the InChIKey of 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XGZAUCKSLXEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-6(2)13-17-11(19)5-12(18-13)20-10-4-8(15)7(14)3-9(10)16/h3-6H,16H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 314.17 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 107501039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).