4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane

C19H31N3O2 — CID 95894754

IUPAC4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCC[C@H](CN1CCCOCC1)Oc1cc(CCC)nc(C)n1
InChIInChI=1S/C19H31N3O2/c1-4-6-9-18(15-22-10-7-12-23-13-11-22)24-19-14-17(8-5-2)20-16(3)21-19/h4,14,18H,1,5-13,15H2,2-3H3/t18-/m1/s1
InChIKeyJNNYXOITMNPSPF-GOSISDBHSA-N
MW333.48 g/mol
LogP3.17
Rot. Bonds9

About 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane

4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane (PubChem CID 95894754) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
PubChem CID95894754
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCC[C@H](CN1CCCOCC1)Oc1cc(CCC)nc(C)n1
InChIInChI=1S/C19H31N3O2/c1-4-6-9-18(15-22-10-7-12-23-13-11-22)24-19-14-17(8-5-2)20-16(3)21-19/h4,14,18H,1,5-13,15H2,2-3H3/t18-/m1/s1
InChIKeyJNNYXOITMNPSPF-GOSISDBHSA-N
XLogP3.17
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The IUPAC name of 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane (CID 95894754) is 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The canonical SMILES for 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane is C=CCC[C@H](CN1CCCOCC1)Oc1cc(CCC)nc(C)n1.
What is the InChIKey of 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The InChIKey is JNNYXOITMNPSPF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-6-9-18(15-22-10-7-12-23-13-11-22)24-19-14-17(8-5-2)20-16(3)21-19/h4,14,18H,1,5-13,15H2,2-3H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane has a molecular weight of 333.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane is sourced from PubChem (CID 95894754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).