4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol

C18H23N3O3 — CID 132764150

IUPAC4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
SMILESCc1ncc(CN2CCOCC(O)(COc3ccccc3)C2)cn1
InChIInChI=1S/C18H23N3O3/c1-15-19-9-16(10-20-15)11-21-7-8-23-13-18(22,12-21)14-24-17-5-3-2-4-6-17/h2-6,9-10,22H,7-8,11-14H2,1H3
InChIKeyVRFXFJBLMBAFJV-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.43
Rot. Bonds5

About 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol

4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol (PubChem CID 132764150) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
PubChem CID132764150
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
SMILESCc1ncc(CN2CCOCC(O)(COc3ccccc3)C2)cn1
InChIInChI=1S/C18H23N3O3/c1-15-19-9-16(10-20-15)11-21-7-8-23-13-18(22,12-21)14-24-17-5-3-2-4-6-17/h2-6,9-10,22H,7-8,11-14H2,1H3
InChIKeyVRFXFJBLMBAFJV-UHFFFAOYSA-N
XLogP1.43
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol (CID 132764150) is 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol is Cc1ncc(CN2CCOCC(O)(COc3ccccc3)C2)cn1.
What is the InChIKey of 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
The InChIKey is VRFXFJBLMBAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-15-19-9-16(10-20-15)11-21-7-8-23-13-18(22,12-21)14-24-17-5-3-2-4-6-17/h2-6,9-10,22H,7-8,11-14H2,1H3.
What are the key properties of 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol?
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol has a molecular weight of 329.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 132764150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).