4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane

C14H22ClN3O — CID 114217523

IUPAC4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane
SMILESCCc1nc(Cl)c(C)c(N2CCCOC(CC)C2)n1
InChIInChI=1S/C14H22ClN3O/c1-4-11-9-18(7-6-8-19-11)14-10(3)13(15)16-12(5-2)17-14/h11H,4-9H2,1-3H3
InChIKeyCRQNDGHEYXMQET-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.01
Rot. Bonds3

About 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane

4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane (PubChem CID 114217523) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane
PubChem CID114217523
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane
SMILESCCc1nc(Cl)c(C)c(N2CCCOC(CC)C2)n1
InChIInChI=1S/C14H22ClN3O/c1-4-11-9-18(7-6-8-19-11)14-10(3)13(15)16-12(5-2)17-14/h11H,4-9H2,1-3H3
InChIKeyCRQNDGHEYXMQET-UHFFFAOYSA-N
XLogP3.01
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane?
The IUPAC name of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane (CID 114217523) is 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane.
What is the SMILES notation for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane?
The canonical SMILES for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane is CCc1nc(Cl)c(C)c(N2CCCOC(CC)C2)n1.
What is the InChIKey of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane?
The InChIKey is CRQNDGHEYXMQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-4-11-9-18(7-6-8-19-11)14-10(3)13(15)16-12(5-2)17-14/h11H,4-9H2,1-3H3.
What are the key properties of 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane?
4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane has a molecular weight of 283.80 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-2-ethyl-1,4-oxazepane is sourced from PubChem (CID 114217523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).