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

C9H12ClN3O — CID 134160397

IUPAC4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
SMILESClc1cnc(N2CCCOCC2)nc1
InChIInChI=1S/C9H12ClN3O/c10-8-6-11-9(12-7-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2
InChIKeyRVZOMHXDOHWCMY-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.36
Rot. Bonds1

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

4-(5-chloropyrimidin-2-yl)-1,4-oxazepane (PubChem CID 134160397) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
PubChem CID134160397
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
SMILESClc1cnc(N2CCCOCC2)nc1
InChIInChI=1S/C9H12ClN3O/c10-8-6-11-9(12-7-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2
InChIKeyRVZOMHXDOHWCMY-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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Related Compounds

4-(5-chloro-2-pyridinyl)-1,4-oxazepane
CID 66234346
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 79073002
(4-chloro-2-morpholin-4-ylpyrimidin-5-yl)-trimethylsilane
CID 132918077
1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154580991
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
CID 62972939
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 62968346
morpholin-4-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20863908
4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
CID 45133473
4-(5-fluoro-2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 3631524
5-chloro-2-morpholin-4-ylpyridin-3-amine
CID 80503744
5-(2-morpholin-4-ylpyrimidin-5-yl)pyridin-2-amine
CID 122622421

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane?
The IUPAC name of 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane (CID 134160397) is 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane?
The canonical SMILES for 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane is Clc1cnc(N2CCCOCC2)nc1.
What is the InChIKey of 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane?
The InChIKey is RVZOMHXDOHWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-8-6-11-9(12-7-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2.
What are the key properties of 4-(5-chloropyrimidin-2-yl)-1,4-oxazepane?
4-(5-chloropyrimidin-2-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-(5-chloropyrimidin-2-yl)-1,4-oxazepane is sourced from PubChem (CID 134160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).