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

C9H13BrClN3O — CID 136902372

IUPAC5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyOHFHGAUJHKKAFB-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.35
Rot. Bonds5

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

5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one (PubChem CID 136902372) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
PubChem CID136902372
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyOHFHGAUJHKKAFB-UHFFFAOYSA-N
XLogP2.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 136689849
5-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749171
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
5-bromo-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755789
5-bromo-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757493
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
5-bromo-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759227
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
5-bromo-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772456
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one (CID 136902372) is 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one is CC(Cl)CCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one?
The InChIKey is OHFHGAUJHKKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c1-6(11)3-2-4-12-8-7(10)9(15)14-5-13-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one has a molecular weight of 294.58 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136902372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).