5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one

C10H14IN3O3 — CID 136957246

IUPAC5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCOC1(CNc2nc[nH]c(=O)c2I)CCOC1
InChIInChI=1S/C10H14IN3O3/c1-16-10(2-3-17-5-10)4-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyLVCPRFOLZYEBGP-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.59
Rot. Bonds4

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

5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136957246) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136957246
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCOC1(CNc2nc[nH]c(=O)c2I)CCOC1
InChIInChI=1S/C10H14IN3O3/c1-16-10(2-3-17-5-10)4-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyLVCPRFOLZYEBGP-UHFFFAOYSA-N
XLogP0.59
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxyoxolan-3-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136675564
4-[(3-hydroxyoxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675569
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675579
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136864253
4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136868275
5-iodo-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956266
5-iodo-4-[(2-methyloxolan-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956987
5-bromo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136957248
4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136957249
5-methoxy-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136976943
5-iodo-4-[(3-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136977167
5-amino-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 137016650

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136957246) is 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is COC1(CNc2nc[nH]c(=O)c2I)CCOC1.
What is the InChIKey of 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is LVCPRFOLZYEBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c1-16-10(2-3-17-5-10)4-12-8-7(11)9(15)14-6-13-8/h6H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 351.14 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-methoxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).