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

C10H16IN3O3 — CID 136864253

IUPAC4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyCEFLSPQQINEXOH-UHFFFAOYSA-N
MW353.16 g/mol
LogP0.57
Rot. Bonds6

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

4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136864253) has the molecular formula C10H16IN3O3 and a molecular weight of 353.16 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136864253
Molecular FormulaC10H16IN3O3
Molecular Weight353.16 g/mol
Exact Mass353.02
IUPAC Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H16IN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyCEFLSPQQINEXOH-UHFFFAOYSA-N
XLogP0.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxyoxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675569
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136675579
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
4-[(2-hydroxy-2-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136819392
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864249
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864252
5-chloro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136864254
4-[(2-ethoxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136954501
4-[(2-ethyl-2-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956751

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136864253) is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is COCCC(C)(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CEFLSPQQINEXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O3/c1-10(16,3-4-17-2)5-12-8-7(11)9(15)14-6-13-8/h6,16H,3-5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.16 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).