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

C10H14IN3O2 — CID 136956097

IUPAC5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C1CCCO1
InChIInChI=1S/C10H14IN3O2/c1-6(7-3-2-4-16-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPJJROHXVBMBEDF-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.35
Rot. Bonds3

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

5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956097) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956097
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)C1CCCO1
InChIInChI=1S/C10H14IN3O2/c1-6(7-3-2-4-16-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyPJJROHXVBMBEDF-UHFFFAOYSA-N
XLogP1.35
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.35
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

4-(1-cyclohexylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 137015485
5-amino-4-(1-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136975856
5-bromo-3-methyl-N-[1-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 79717768
2,5-dichloro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79632789
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
2-N,5-dimethyl-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80780776
2-chloro-5-fluoro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79081832
4-(5-hydroxypentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956973
2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]-3H-quinazolin-4-one
CID 136747997
4-[(3-aminocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136977567
5-amino-2-[1-(oxolan-2-yl)ethylamino]pyridine-3-carbonitrile
CID 54860605
4-[(2-hydroxycyclopentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137269982

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one (CID 136956097) is 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1I)C1CCCO1.
What is the InChIKey of 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is PJJROHXVBMBEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-6(7-3-2-4-16-7)14-9-8(11)10(15)13-5-12-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[1-(oxolan-2-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).