4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one

C9H12IN3O3 — CID 136956240

IUPAC4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2COCCO2)c1I
InChIInChI=1S/C9H12IN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyIBZGRXSFQAOGAR-UHFFFAOYSA-N
MW337.12 g/mol
LogP0.20
Rot. Bonds3

About 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one

4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956240) has the molecular formula C9H12IN3O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136956240
Molecular FormulaC9H12IN3O3
Molecular Weight337.12 g/mol
Exact Mass336.99
IUPAC Name4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2COCCO2)c1I
InChIInChI=1S/C9H12IN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyIBZGRXSFQAOGAR-UHFFFAOYSA-N
XLogP0.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 50.20
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

5-iodo-4-[(6-methylmorpholin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 102634996
4-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-iodo-1H-pyrimidin-6-one
CID 113632055
5-iodo-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586614
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136713903
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136783254
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136783271
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136825657
4-(2,3-dimethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136852195
4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852197
5-iodo-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136954299

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one (CID 136956240) is 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2COCCO2)c1I.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IBZGRXSFQAOGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3/c10-7-8(12-5-13-9(7)14)11-3-6-4-15-1-2-16-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one?
4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 337.12 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).