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

C10H13BrClN3O — CID 79072899

IUPAC4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc(Cl)ncc2Br)CCCO1
InChIInChI=1S/C10H13BrClN3O/c1-7-6-15(3-2-4-16-7)9-8(11)5-13-10(12)14-9/h5,7H,2-4,6H2,1H3
InChIKeyJCKYSDCYTZJAIB-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.51
Rot. Bonds1

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

4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane (PubChem CID 79072899) has the molecular formula C10H13BrClN3O and a molecular weight of 306.59 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane
PubChem CID79072899
Molecular FormulaC10H13BrClN3O
Molecular Weight306.59 g/mol
Exact Mass304.99
IUPAC Name4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc(Cl)ncc2Br)CCCO1
InChIInChI=1S/C10H13BrClN3O/c1-7-6-15(3-2-4-16-7)9-8(11)5-13-10(12)14-9/h5,7H,2-4,6H2,1H3
InChIKeyJCKYSDCYTZJAIB-UHFFFAOYSA-N
XLogP2.51
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane (CID 79072899) is 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane is CC1CN(c2nc(Cl)ncc2Br)CCCO1.
What is the InChIKey of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane?
The InChIKey is JCKYSDCYTZJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O/c1-7-6-15(3-2-4-16-7)9-8(11)5-13-10(12)14-9/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane?
4-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-1,4-oxazepane has a molecular weight of 306.59 g/mol, XLogP of 2.51, 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)-2-methyl-1,4-oxazepane is sourced from PubChem (CID 79072899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).