4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one

C13H12IN5O — CID 147196172

IUPAC4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one
SMILESNc1nc(I)nc2c1NC(=O)CN2Cc1ccccc1
InChIInChI=1S/C13H12IN5O/c14-13-17-11(15)10-12(18-13)19(7-9(20)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,20)(H2,15,17,18)
InChIKeyCCKHTBSJSNKULV-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.62
Rot. Bonds2

About 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one

4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one (PubChem CID 147196172) has the molecular formula C13H12IN5O and a molecular weight of 381.18 g/mol. Its IUPAC name is 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one
PubChem CID147196172
Molecular FormulaC13H12IN5O
Molecular Weight381.18 g/mol
Exact Mass381.01
IUPAC Name4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one
SMILESNc1nc(I)nc2c1NC(=O)CN2Cc1ccccc1
InChIInChI=1S/C13H12IN5O/c14-13-17-11(15)10-12(18-13)19(7-9(20)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,20)(H2,15,17,18)
InChIKeyCCKHTBSJSNKULV-UHFFFAOYSA-N
XLogP1.62
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
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-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one (CID 147196172) is 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one is Nc1nc(I)nc2c1NC(=O)CN2Cc1ccccc1.
What is the InChIKey of 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one?
The InChIKey is CCKHTBSJSNKULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN5O/c14-13-17-11(15)10-12(18-13)19(7-9(20)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,20)(H2,15,17,18).
What are the key properties of 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one?
4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one has a molecular weight of 381.18 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-benzyl-2-iodo-5,7-dihydropteridin-6-one is sourced from PubChem (CID 147196172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).