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

C19H31N3O2 — CID 56911639

IUPAC4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(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
InChIKeyJNNYXOITMNPSPF-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.17
Rot. Bonds9

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

4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane (PubChem CID 56911639) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
PubChem CID56911639
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(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
InChIKeyJNNYXOITMNPSPF-UHFFFAOYSA-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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Related Compounds

4-Tert-butyl-6-[2-(dimethylamino)ethoxy]pyrimidin-2-amine
CID 25130579
4-{2-[(6-Ethyl-2-methylpyrimidin-4-YL)oxy]hex-5-EN-1-YL}thiomorpholine
CID 56912342
(3aR*,7aS*)-2-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56913069
N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine
CID 176690909
2-((2,6-Dimethylpyrimidin-4-yl)oxy)-N,N-dimethylethanamine
CID 51294
2-(2,6-dimethylpyrimidin-4-yl)oxy-N,N-diethylethanamine
CID 51296
4-[4-Methyl-6-(propan-2-yloxy)pyrimidin-2-yl]morpholine
CID 721081
4-Ethoxy-6-propylpyrimidine
CID 54518165
3-(6-Ethyl-2-methylpyrimidin-4-yl)oxypropan-1-amine
CID 65690708
4-decyl-6-methoxy-N,N-dimethylpyrimidin-2-amine
CID 67329002
4-Ethyl-6-propan-2-yloxypyrimidine
CID 68085730
4-Cyclopentyloxy-6-ethylpyrimidine
CID 68086001

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The IUPAC name of 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane (CID 56911639) is 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane is C=CCCC(CN1CCCOCC1)Oc1cc(CCC)nc(C)n1.
What is the InChIKey of 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
The InChIKey is JNNYXOITMNPSPF-UHFFFAOYSA-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.
What are the key properties of 4-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane?
4-[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-[2-(2-methyl-6-propylpyrimidin-4-yl)oxyhex-5-enyl]-1,4-oxazepane is sourced from PubChem (CID 56911639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).