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

C11H16IN3O2 — CID 136964283

IUPAC5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C11H16IN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOOSXNPHIMSKAMO-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.60
Rot. Bonds3

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

5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136964283) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136964283
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C11H16IN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOOSXNPHIMSKAMO-UHFFFAOYSA-N
XLogP1.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.60
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-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
5-methoxy-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723599
5-amino-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723600
5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723603
4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723605
5-bromo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723606
5-iodo-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756217
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864264
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956641
5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957867
4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957868
5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971605

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one (CID 136964283) is 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one is CC1(CNc2nc[nH]c(=O)c2I)CCOCC1.
What is the InChIKey of 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is OOSXNPHIMSKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136964283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).