4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one

C14H19BrN2O4 — CID 159685962

IUPAC4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one
SMILESO=C1CCOCC1.OC1(c2ncc(Br)cn2)CCOCC1
InChIInChI=1S/C9H11BrN2O2.C5H8O2/c10-7-5-11-8(12-6-7)9(13)1-3-14-4-2-9;6-5-1-3-7-4-2-5/h5-6,13H,1-4H2;1-4H2
InChIKeyMVULVUVVLHHQGS-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.60
Rot. Bonds1

About 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one

4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one (PubChem CID 159685962) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one
PubChem CID159685962
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one
SMILESO=C1CCOCC1.OC1(c2ncc(Br)cn2)CCOCC1
InChIInChI=1S/C9H11BrN2O2.C5H8O2/c10-7-5-11-8(12-6-7)9(13)1-3-14-4-2-9;6-5-1-3-7-4-2-5/h5-6,13H,1-4H2;1-4H2
InChIKeyMVULVUVVLHHQGS-UHFFFAOYSA-N
XLogP1.60
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118141781
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CID 178039114
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CID 118138246
1-(5-bromopyrimidin-2-yl)cyclohexan-1-ol;ethyl formate
CID 174824588
7-bromospiro[1,4-dihydropyrido[2,3-b]pyrazine-3,4'-oxane]-2-one
CID 115293397
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79039270
3-(5-bromopyrimidin-2-yl)oxetan-3-amine;hydrochloride
CID 155970384
4-[(5-bromo-2-pyridinyl)methyl]oxepan-4-ol
CID 104802124
[4-[(5-bromo-2-pyridinyl)methyl]oxan-4-yl]methanol
CID 104813123
4-(4-bromo-2-methylphenyl)oxan-4-ol
CID 171367092
1-amino-2-(5-bromopyrimidin-2-yl)-2-methylcyclohexan-1-ol
CID 142668143
ethane;4-(6-methyl-3-pyridinyl)oxan-4-ol
CID 156651418

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one (CID 159685962) is 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one is O=C1CCOCC1.OC1(c2ncc(Br)cn2)CCOCC1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one?
The InChIKey is MVULVUVVLHHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2.C5H8O2/c10-7-5-11-8(12-6-7)9(13)1-3-14-4-2-9;6-5-1-3-7-4-2-5/h5-6,13H,1-4H2;1-4H2.
What are the key properties of 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one?
4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one has a molecular weight of 359.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)oxan-4-ol;oxan-4-one is sourced from PubChem (CID 159685962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).