4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 137015541

IUPAC4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2I)CCO1
InChIInChI=1S/C11H16IN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFCFZBNOCEMJNSV-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.74
Rot. Bonds2

About 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137015541) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID137015541
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)CC(Nc2nc[nH]c(=O)c2I)CCO1
InChIInChI=1S/C11H16IN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyFCFZBNOCEMJNSV-UHFFFAOYSA-N
XLogP1.74
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 137015541) is 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC1(C)CC(Nc2nc[nH]c(=O)c2I)CCO1.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FCFZBNOCEMJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2)5-7(3-4-17-11)15-9-8(12)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).