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

C9H14IN3O2 — CID 136979519

IUPAC4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyDEZRYMYJFHUBTO-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.58
Rot. Bonds4

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

4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979519) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979519
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCO)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyDEZRYMYJFHUBTO-UHFFFAOYSA-N
XLogP0.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.58
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-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136979519) is 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)N(CCO)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DEZRYMYJFHUBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-6(2)13(3-4-14)8-7(10)9(15)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).