1-pyrimidin-5-ylbutane-1,2,4-triol

C8H12N2O3 — CID 171871701

IUPAC1-pyrimidin-5-ylbutane-1,2,4-triol
SMILESOCCC(O)C(O)c1cncnc1
InChIInChI=1S/C8H12N2O3/c11-2-1-7(12)8(13)6-3-9-5-10-4-6/h3-5,7-8,11-13H,1-2H2
InChIKeyWDGQECHHPOWWMU-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.75
Rot. Bonds4

About 1-pyrimidin-5-ylbutane-1,2,4-triol

1-pyrimidin-5-ylbutane-1,2,4-triol (PubChem CID 171871701) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-pyrimidin-5-ylbutane-1,2,4-triol.

Molecular Properties

Compound Name1-pyrimidin-5-ylbutane-1,2,4-triol
PubChem CID171871701
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-pyrimidin-5-ylbutane-1,2,4-triol
SMILESOCCC(O)C(O)c1cncnc1
InChIInChI=1S/C8H12N2O3/c11-2-1-7(12)8(13)6-3-9-5-10-4-6/h3-5,7-8,11-13H,1-2H2
InChIKeyWDGQECHHPOWWMU-UHFFFAOYSA-N
XLogP-0.75
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(2,6-dimethyl-4-pyridinyl)butane-1,2,4-triol
CID 171872037
1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol
CID 171873099
1-(4-phenylphenyl)butane-1,2,4-triol
CID 171873101
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872046
1-(6-ethoxy-3-pyridinyl)butane-1,2,4-triol
CID 171872420
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
N-(2,3-dihydroxy-3-pyrimidin-5-ylpropyl)acetamide
CID 170829458
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
1-pyrimidin-2-ylbutane-1,2,4-triol
CID 171871708

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-ylbutane-1,2,4-triol?
The IUPAC name of 1-pyrimidin-5-ylbutane-1,2,4-triol (CID 171871701) is 1-pyrimidin-5-ylbutane-1,2,4-triol.
What is the SMILES notation for 1-pyrimidin-5-ylbutane-1,2,4-triol?
The canonical SMILES for 1-pyrimidin-5-ylbutane-1,2,4-triol is OCCC(O)C(O)c1cncnc1.
What is the InChIKey of 1-pyrimidin-5-ylbutane-1,2,4-triol?
The InChIKey is WDGQECHHPOWWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-2-1-7(12)8(13)6-3-9-5-10-4-6/h3-5,7-8,11-13H,1-2H2.
What are the key properties of 1-pyrimidin-5-ylbutane-1,2,4-triol?
1-pyrimidin-5-ylbutane-1,2,4-triol has a molecular weight of 184.19 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-ylbutane-1,2,4-triol is sourced from PubChem (CID 171871701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).