5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136754599

IUPAC5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyILULPBVXZNPGQT-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.75
Rot. Bonds4

About 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one

5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136754599) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136754599
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyILULPBVXZNPGQT-UHFFFAOYSA-N
XLogP1.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.75
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-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
5-iodo-4-(morpholin-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136979027
4-(cycloheptylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956038
5-bromo-4-(oxolan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956018
5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495323
5-bromo-N-[2-(oxan-2-yl)ethyl]pyrimidin-2-amine
CID 103990682
N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103990755
5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956097
5-chloro-4-(2-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136974194
4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971924
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (CID 136754599) is 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC2CCCCO2)c1I.
What is the InChIKey of 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is ILULPBVXZNPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136754599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).