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

C11H18IN3O2 — CID 136956904

IUPAC4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)CC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyNIGUMBGGEGOBMB-UHFFFAOYSA-N
MW351.19 g/mol
LogP1.58
Rot. Bonds5

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

4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956904) has the molecular formula C11H18IN3O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956904
Molecular FormulaC11H18IN3O2
Molecular Weight351.19 g/mol
Exact Mass351.04
IUPAC Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)CC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H18IN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16)
InChIKeyNIGUMBGGEGOBMB-UHFFFAOYSA-N
XLogP1.58
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.58
H-Bond Donors ≤ 53
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-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956904) is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)CC(C)(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NIGUMBGGEGOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O2/c1-7(2)4-11(3,17)5-13-9-8(12)10(16)15-6-14-9/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.19 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).