2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol

C17H20N2O3 — CID 15044372

IUPAC2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
SMILESCCCC[C@@H]1O[C@H]1COc1ccc(-c2ncc(O)cn2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-3-4-15-16(22-15)11-21-14-7-5-12(6-8-14)17-18-9-13(20)10-19-17/h5-10,15-16,20H,2-4,11H2,1H3/t15-,16-/m0/s1
InChIKeyBMKYMTNRORWQDX-HOTGVXAUSA-N
MW300.36 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol

2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol (PubChem CID 15044372) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
PubChem CID15044372
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
SMILESCCCC[C@@H]1O[C@H]1COc1ccc(-c2ncc(O)cn2)cc1
InChIInChI=1S/C17H20N2O3/c1-2-3-4-15-16(22-15)11-21-14-7-5-12(6-8-14)17-18-9-13(20)10-19-17/h5-10,15-16,20H,2-4,11H2,1H3/t15-,16-/m0/s1
InChIKeyBMKYMTNRORWQDX-HOTGVXAUSA-N
XLogP3.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
CID 57226585
5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
CID 19389357
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
CID 19386208
2-[4-[[ethyl(dimethyl)silyl]methoxy]phenyl]pyrimidin-5-ol
CID 23542796
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
2-(4-hexylphenyl)pyrimidin-5-ol
CID 604041
[4-[(3-propyloxiran-2-yl)methoxy]phenyl] 4-decoxybenzoate
CID 4184940
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol?
The IUPAC name of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol (CID 15044372) is 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol?
The canonical SMILES for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol is CCCC[C@@H]1O[C@H]1COc1ccc(-c2ncc(O)cn2)cc1.
What is the InChIKey of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol?
The InChIKey is BMKYMTNRORWQDX-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-4-15-16(22-15)11-21-14-7-5-12(6-8-14)17-18-9-13(20)10-19-17/h5-10,15-16,20H,2-4,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol?
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol has a molecular weight of 300.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol is sourced from PubChem (CID 15044372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).