5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one

C9H12IN3O2 — CID 136977167

IUPAC5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCOC1
InChIInChI=1S/C9H12IN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyIWFDQGIQRXDBKN-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.97
Rot. Bonds2

About 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136977167) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136977167
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2I)CCOC1
InChIInChI=1S/C9H12IN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyIWFDQGIQRXDBKN-UHFFFAOYSA-N
XLogP0.97
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.97
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

5-iodo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824069
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136824075
4-[(2,3-dimethyloxolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870656
4-[(2,3-dimethyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136870670
5-iodo-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956266
4-(2-butoxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956276
4-(1-ethoxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956384
5-iodo-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956476
5-iodo-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956776
5-iodo-4-[(1-methoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956799
5-iodo-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 136956961
5-iodo-4-[(2-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136957044

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136977167) is 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2I)CCOC1.
What is the InChIKey of 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is IWFDQGIQRXDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-9(2-3-15-4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136977167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).