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

C9H12ClN3O — CID 62968346

IUPAC4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
SMILESClc1nccc(N2CCCOCC2)n1
InChIInChI=1S/C9H12ClN3O/c10-9-11-3-2-8(12-9)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2
InChIKeyMDVJRLOFTOMHJL-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.36
Rot. Bonds1

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

4-(2-chloropyrimidin-4-yl)-1,4-oxazepane (PubChem CID 62968346) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
PubChem CID62968346
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
SMILESClc1nccc(N2CCCOCC2)n1
InChIInChI=1S/C9H12ClN3O/c10-9-11-3-2-8(12-9)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2
InChIKeyMDVJRLOFTOMHJL-UHFFFAOYSA-N
XLogP1.36
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane (CID 62968346) is 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane is Clc1nccc(N2CCCOCC2)n1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is MDVJRLOFTOMHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-9-11-3-2-8(12-9)13-4-1-6-14-7-5-13/h2-3H,1,4-7H2.
What are the key properties of 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane?
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 213.67 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 62968346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).