4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O3 — CID 136805772

IUPAC4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyYQLVVYAMYPLFFX-UHFFFAOYSA-N
MW339.13 g/mol
LogP0.18
Rot. Bonds6

About 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805772) has the molecular formula C9H14IN3O3 and a molecular weight of 339.13 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805772
Molecular FormulaC9H14IN3O3
Molecular Weight339.13 g/mol
Exact Mass339.01
IUPAC Name4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyYQLVVYAMYPLFFX-UHFFFAOYSA-N
XLogP0.18
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 50.18
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-(2-hydroxyethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730528
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
5-amino-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805766
5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805767
4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805771
5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805773
5-iodo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
CID 136883381
4-(4-hydroxypentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902425
5-iodo-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
CID 136956369
4-(3-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956808
4-[(3-hydroxycyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956896
4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956908

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805772) is 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is COCC(O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YQLVVYAMYPLFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 339.13 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).