4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine

C12H20N4O — CID 114218859

IUPAC4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine
SMILESCCC1CN(c2nc(N)ncc2C)CCCO1
InChIInChI=1S/C12H20N4O/c1-3-10-8-16(5-4-6-17-10)11-9(2)7-14-12(13)15-11/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyWFUQURIRPWFMQA-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.37
Rot. Bonds2

About 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine

4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine (PubChem CID 114218859) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine
PubChem CID114218859
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine
SMILESCCC1CN(c2nc(N)ncc2C)CCCO1
InChIInChI=1S/C12H20N4O/c1-3-10-8-16(5-4-6-17-10)11-9(2)7-14-12(13)15-11/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyWFUQURIRPWFMQA-UHFFFAOYSA-N
XLogP1.37
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine (CID 114218859) is 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine is CCC1CN(c2nc(N)ncc2C)CCCO1.
What is the InChIKey of 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine?
The InChIKey is WFUQURIRPWFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-10-8-16(5-4-6-17-10)11-9(2)7-14-12(13)15-11/h7,10H,3-6,8H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine?
4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine has a molecular weight of 236.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 114218859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).