4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

C7H10IN3O3 — CID 136956711

IUPAC4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)CO)c1I
InChIInChI=1S/C7H10IN3O3/c8-5-6(9-3-10-7(5)14)11-4(1-12)2-13/h3-4,12-13H,1-2H2,(H2,9,10,11,14)
InChIKeyQISMJQPXPASGDN-UHFFFAOYSA-N
MW311.08 g/mol
LogP-0.86
Rot. Bonds4

About 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one

4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956711) has the molecular formula C7H10IN3O3 and a molecular weight of 311.08 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136956711
Molecular FormulaC7H10IN3O3
Molecular Weight311.08 g/mol
Exact Mass310.98
IUPAC Name4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)CO)c1I
InChIInChI=1S/C7H10IN3O3/c8-5-6(9-3-10-7(5)14)11-4(1-12)2-13/h3-4,12-13H,1-2H2,(H2,9,10,11,14)
InChIKeyQISMJQPXPASGDN-UHFFFAOYSA-N
XLogP-0.86
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136956711) is 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC(CO)CO)c1I.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QISMJQPXPASGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3O3/c8-5-6(9-3-10-7(5)14)11-4(1-12)2-13/h3-4,12-13H,1-2H2,(H2,9,10,11,14).
What are the key properties of 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 311.08 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).