3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol

C8H12IN3O — CID 131123319

IUPAC3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol
SMILESCC(O)C(C)Nc1ncncc1I
InChIInChI=1S/C8H12IN3O/c1-5(6(2)13)12-8-7(9)3-10-4-11-8/h3-6,13H,1-2H3,(H,10,11,12)
InChIKeyIJXTYHWURWWHBB-UHFFFAOYSA-N
MW293.11 g/mol
LogP1.26
Rot. Bonds3

About 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol

3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol (PubChem CID 131123319) has the molecular formula C8H12IN3O and a molecular weight of 293.11 g/mol. Its IUPAC name is 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol
PubChem CID131123319
Molecular FormulaC8H12IN3O
Molecular Weight293.11 g/mol
Exact Mass293.00
IUPAC Name3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol
SMILESCC(O)C(C)Nc1ncncc1I
InChIInChI=1S/C8H12IN3O/c1-5(6(2)13)12-8-7(9)3-10-4-11-8/h3-6,13H,1-2H3,(H,10,11,12)
InChIKeyIJXTYHWURWWHBB-UHFFFAOYSA-N
XLogP1.26
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]ethanol
CID 1928143
(2R)-2-(pyrimidin-2-ylamino)butan-1-ol
CID 57328192
(2S)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
CID 94405683
(2R)-2-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
CID 94405684
(2R,3R)-3-(2-Chloro-5-trifluoromethylpyrimidin-4-ylamino)butan-2-ol
CID 59683169
3-[[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 72357339
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-1-ol
CID 79081159
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propan-1-ol
CID 79081341
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 79247137
(S)-2-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3,3-dimethylbutan-1-ol
CID 86714732
(2R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 89257951
(2R,3S)-3-(tert-butoxy)-2-((2,5-difluoropyrimidin-4-yl)amino)butan-1-ol
CID 90415155

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol?
The IUPAC name of 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol (CID 131123319) is 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol.
What is the SMILES notation for 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol?
The canonical SMILES for 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol is CC(O)C(C)Nc1ncncc1I.
What is the InChIKey of 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol?
The InChIKey is IJXTYHWURWWHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O/c1-5(6(2)13)12-8-7(9)3-10-4-11-8/h3-6,13H,1-2H3,(H,10,11,12).
What are the key properties of 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol?
3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol has a molecular weight of 293.11 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodopyrimidin-4-yl)amino]butan-2-ol is sourced from PubChem (CID 131123319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).