5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

C14H15BrN2O2 — CID 79439466

IUPAC5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,3)13-16-11(18)10(12(19)17-13)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H2,16,17,18,19)
InChIKeyFOSHVUSECUQGLB-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.20
Rot. Bonds1

About 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79439466) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79439466
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,3)13-16-11(18)10(12(19)17-13)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H2,16,17,18,19)
InChIKeyFOSHVUSECUQGLB-UHFFFAOYSA-N
XLogP3.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (CID 79439466) is 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)c1nc(O)c(-c2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FOSHVUSECUQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-14(2,3)13-16-11(18)10(12(19)17-13)8-5-4-6-9(15)7-8/h4-7H,1-3H3,(H2,16,17,18,19).
What are the key properties of 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 323.19 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79439466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).