(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane

C14H23N3O2 — CID 164640513

IUPAC(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane
SMILESCC[C@H]1CCCN(c2nc(OC)cc(OC)n2)CC1
InChIInChI=1S/C14H23N3O2/c1-4-11-6-5-8-17(9-7-11)14-15-12(18-2)10-13(16-14)19-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyLQYGMXKEXKMTKG-NSHDSACASA-N
MW265.36 g/mol
LogP2.51
Rot. Bonds4

About (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane

(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane (PubChem CID 164640513) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane.

Molecular Properties

Compound Name(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane
PubChem CID164640513
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane
SMILESCC[C@H]1CCCN(c2nc(OC)cc(OC)n2)CC1
InChIInChI=1S/C14H23N3O2/c1-4-11-6-5-8-17(9-7-11)14-15-12(18-2)10-13(16-14)19-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyLQYGMXKEXKMTKG-NSHDSACASA-N
XLogP2.51
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane?
The IUPAC name of (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane (CID 164640513) is (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane.
What is the SMILES notation for (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane?
The canonical SMILES for (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane is CC[C@H]1CCCN(c2nc(OC)cc(OC)n2)CC1.
What is the InChIKey of (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane?
The InChIKey is LQYGMXKEXKMTKG-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-11-6-5-8-17(9-7-11)14-15-12(18-2)10-13(16-14)19-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane?
(4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane has a molecular weight of 265.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylazepane is sourced from PubChem (CID 164640513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).