(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane

C12H19N3O — CID 136583794

IUPAC(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane
SMILESCc1nccc(N2CC[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C12H19N3O/c1-9-5-7-15(8-10(2)16-9)12-4-6-13-11(3)14-12/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyJVROMXQIWUBFGH-ZJUUUORDSA-N
MW221.30 g/mol
LogP1.79
Rot. Bonds1

About (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane

(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane (PubChem CID 136583794) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane
PubChem CID136583794
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane
SMILESCc1nccc(N2CC[C@@H](C)O[C@@H](C)C2)n1
InChIInChI=1S/C12H19N3O/c1-9-5-7-15(8-10(2)16-9)12-4-6-13-11(3)14-12/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyJVROMXQIWUBFGH-ZJUUUORDSA-N
XLogP1.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane (CID 136583794) is (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane is Cc1nccc(N2CC[C@@H](C)O[C@@H](C)C2)n1.
What is the InChIKey of (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is JVROMXQIWUBFGH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-5-7-15(8-10(2)16-9)12-4-6-13-11(3)14-12/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane?
(2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 221.30 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2,7-dimethyl-4-(2-methylpyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 136583794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).