5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one

C9H13Br2N3O — CID 136972073

IUPAC5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Br)CC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13Br2N3O/c1-5(10)3-6(2)14-8-7(11)9(15)13-4-12-8/h4-6H,3H2,1-2H3,(H2,12,13,14,15)
InChIKeyMTZGQJTTWQCIFW-UHFFFAOYSA-N
MW339.03 g/mol
LogP2.51
Rot. Bonds4

About 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136972073) has the molecular formula C9H13Br2N3O and a molecular weight of 339.03 g/mol. Its IUPAC name is 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136972073
Molecular FormulaC9H13Br2N3O
Molecular Weight339.03 g/mol
Exact Mass336.94
IUPAC Name5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(Br)CC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13Br2N3O/c1-5(10)3-6(2)14-8-7(11)9(15)13-4-12-8/h4-6H,3H2,1-2H3,(H2,12,13,14,15)
InChIKeyMTZGQJTTWQCIFW-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.03
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136978383
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-propylpropanamide
CID 136956505
5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 136972120
5-bromo-4-(1-piperidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136989298

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one (CID 136972073) is 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one is CC(Br)CC(C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is MTZGQJTTWQCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2N3O/c1-5(10)3-6(2)14-8-7(11)9(15)13-4-12-8/h4-6H,3H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 339.03 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).