4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H13IN4O2 — CID 136978335

IUPAC4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C(N)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15)
InChIKeyPUSIEUHGWUNMTC-UHFFFAOYSA-N
MW324.12 g/mol
LogP-0.51
Rot. Bonds4

About 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136978335) has the molecular formula C8H13IN4O2 and a molecular weight of 324.12 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136978335
Molecular FormulaC8H13IN4O2
Molecular Weight324.12 g/mol
Exact Mass324.01
IUPAC Name4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C(N)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15)
InChIKeyPUSIEUHGWUNMTC-UHFFFAOYSA-N
XLogP-0.51
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136978335) is 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(O)C(N)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PUSIEUHGWUNMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 324.12 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).