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

C9H15BrN4O — CID 136902398

IUPAC4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O/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)
InChIKeyYTQHFJZUYFMDCP-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.07
Rot. Bonds5

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

4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136902398) has the molecular formula C9H15BrN4O and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
PubChem CID136902398
Molecular FormulaC9H15BrN4O
Molecular Weight275.15 g/mol
Exact Mass274.04
IUPAC Name4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
SMILESCC(N)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O/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)
InChIKeyYTQHFJZUYFMDCP-UHFFFAOYSA-N
XLogP1.07
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one (CID 136902398) is 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one is CC(N)CCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is YTQHFJZUYFMDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O/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-bromo-1H-pyrimidin-6-one?
4-(4-aminopentylamino)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 275.15 g/mol, XLogP of 1.07, 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-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136902398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).