4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane

C9H11BrClN3O — CID 79073002

IUPAC4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane
SMILESClc1ncc(Br)c(N2CCCOCC2)n1
InChIInChI=1S/C9H11BrClN3O/c10-7-6-12-9(11)13-8(7)14-2-1-4-15-5-3-14/h6H,1-5H2
InChIKeyXZIOXXZMJGASIA-UHFFFAOYSA-N
MW292.56 g/mol
LogP2.12
Rot. Bonds1

About 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane

4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane (PubChem CID 79073002) has the molecular formula C9H11BrClN3O and a molecular weight of 292.56 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane
PubChem CID79073002
Molecular FormulaC9H11BrClN3O
Molecular Weight292.56 g/mol
Exact Mass290.98
IUPAC Name4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane
SMILESClc1ncc(Br)c(N2CCCOCC2)n1
InChIInChI=1S/C9H11BrClN3O/c10-7-6-12-9(11)13-8(7)14-2-1-4-15-5-3-14/h6H,1-5H2
InChIKeyXZIOXXZMJGASIA-UHFFFAOYSA-N
XLogP2.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane
CID 79072899
5-bromo-2-chloro-4-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 79076229
1-(5-bromo-2-chloropyrimidin-4-yl)-4,4-dimethylazepane
CID 79072527
4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 79073656
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
5-bromo-2-chloropyrimidin-4-amine;oxolane
CID 143294282
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 62968346
3-(5-bromo-2-chloropyrimidin-4-yl)-1,3-oxazolidin-2-one
CID 132608321
4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
CID 134160397
1-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836946
1-(5-bromo-2-chloropyrimidin-4-yl)piperidine-3-carboxamide
CID 79075744
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
CID 62972939

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane (CID 79073002) is 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane is Clc1ncc(Br)c(N2CCCOCC2)n1.
What is the InChIKey of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is XZIOXXZMJGASIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O/c10-7-6-12-9(11)13-8(7)14-2-1-4-15-5-3-14/h6H,1-5H2.
What are the key properties of 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane?
4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 292.56 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 79073002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).