2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one

C11H11IN4O — CID 135420367

IUPAC2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccccc2)c(I)c(=O)[nH]1
InChIInChI=1S/C11H11IN4O/c12-8-9(15-11(13)16-10(8)17)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17)
InChIKeyHFOQTHSUGBTZTH-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one

2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 135420367) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID135420367
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one
SMILESNc1nc(NCc2ccccc2)c(I)c(=O)[nH]1
InChIInChI=1S/C11H11IN4O/c12-8-9(15-11(13)16-10(8)17)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17)
InChIKeyHFOQTHSUGBTZTH-UHFFFAOYSA-N
XLogP1.57
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.57
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 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one (CID 135420367) is 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one is Nc1nc(NCc2ccccc2)c(I)c(=O)[nH]1.
What is the InChIKey of 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HFOQTHSUGBTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c12-8-9(15-11(13)16-10(8)17)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17).
What are the key properties of 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one?
2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 342.14 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(benzylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 135420367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).