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

C8H13BrN4O — CID 136973374

IUPAC4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
SMILESNCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4,10H2,(H2,11,12,13,14)
InChIKeyVBKHPLNUWJTBSK-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.68
Rot. Bonds5

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

4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136973374) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
PubChem CID136973374
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
SMILESNCCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4,10H2,(H2,11,12,13,14)
InChIKeyVBKHPLNUWJTBSK-UHFFFAOYSA-N
XLogP0.68
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.68
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-aminobutylamino)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one (CID 136973374) is 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one is NCCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is VBKHPLNUWJTBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4,10H2,(H2,11,12,13,14).
What are the key properties of 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one?
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 261.12 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136973374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).