4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one

C9H15IN4O — CID 136902392

IUPAC4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H15IN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyPQLKFNUXPZRDEW-UHFFFAOYSA-N
MW322.15 g/mol
LogP0.91
Rot. Bonds5

About 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one

4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136902392) has the molecular formula C9H15IN4O and a molecular weight of 322.15 g/mol. Its IUPAC name is 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136902392
Molecular FormulaC9H15IN4O
Molecular Weight322.15 g/mol
Exact Mass322.03
IUPAC Name4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H15IN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15)
InChIKeyPQLKFNUXPZRDEW-UHFFFAOYSA-N
XLogP0.91
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one (CID 136902392) is 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one is CC(N)CCCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PQLKFNUXPZRDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN4O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4,11H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one?
4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 322.15 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopentylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).