5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136957867

IUPAC5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC1CCOCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O2/c1-15(6-8-2-4-17-5-3-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyUEMANPMCOWYESI-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.24
Rot. Bonds3

About 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957867) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136957867
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC1CCOCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O2/c1-15(6-8-2-4-17-5-3-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyUEMANPMCOWYESI-UHFFFAOYSA-N
XLogP1.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723605
4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136739000
5-iodo-4-(3-methoxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749177
5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756217
5-iodo-4-[2-(oxolan-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136786681
5-iodo-4-[3-(methoxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136821995
5-iodo-4-[(2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136905788
5-iodo-4-(oxan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956244
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956641
4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956644
4-[(2-ethyl-4-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956969

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136957867) is 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one is CN(CC1CCOCC1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is UEMANPMCOWYESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-15(6-8-2-4-17-5-3-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).