4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one

C8H12IN3O2 — CID 136957160

IUPAC4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyOCVORWLBFIPSNP-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.56
Rot. Bonds4

About 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one

4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957160) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957160
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCC(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyOCVORWLBFIPSNP-UHFFFAOYSA-N
XLogP0.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689234
4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689235
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-(3,4-dihydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136766524
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805772
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
2-hydroxy-3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 136849667

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one (CID 136957160) is 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one is CCC(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OCVORWLBFIPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-2-5(13)3-10-7-6(9)8(14)12-4-11-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 309.11 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).