5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one

C14H13BrClFN2O — CID 136987474

IUPAC5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br
InChIInChI=1S/C14H13BrClFN2O/c1-14(2,3)11-9(15)13(20)19-12(18-11)7-5-4-6-8(16)10(7)17/h4-6H,1-3H3,(H,18,19,20)
InChIKeyDDEPJUJCODLVAO-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.29
Rot. Bonds1

About 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one

5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136987474) has the molecular formula C14H13BrClFN2O and a molecular weight of 359.63 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
PubChem CID136987474
Molecular FormulaC14H13BrClFN2O
Molecular Weight359.63 g/mol
Exact Mass357.99
IUPAC Name5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br
InChIInChI=1S/C14H13BrClFN2O/c1-14(2,3)11-9(15)13(20)19-12(18-11)7-5-4-6-8(16)10(7)17/h4-6H,1-3H3,(H,18,19,20)
InChIKeyDDEPJUJCODLVAO-UHFFFAOYSA-N
XLogP4.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 136987476
2-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136987470
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-(3-chloro-2-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136987469
5-bromo-2-(3-bromo-2-pyridinyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136715427
5-bromo-4-tert-butyl-2-(3,4-dibromophenyl)-1H-pyrimidin-6-one
CID 136782071
5-bromo-2-(3-bromothiophen-2-yl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136967184
3-(3-chloro-2-fluorophenyl)-4H-1,2,4-oxadiazol-5-one
CID 136987490
5-bromo-4-tert-butyl-2-(6-methoxypyridazin-3-yl)-1H-pyrimidin-6-one
CID 136790337
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
5-bromo-4-tert-butyl-6-chloro-2-(2-chlorophenyl)pyrimidine
CID 66292356
2-(3-chloro-2-fluorophenyl)-1H-benzimidazol-4-amine
CID 81267619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one (CID 136987474) is 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is DDEPJUJCODLVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN2O/c1-14(2,3)11-9(15)13(20)19-12(18-11)7-5-4-6-8(16)10(7)17/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 359.63 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(3-chloro-2-fluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).