5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one

C9H13BrClN3O — CID 137267563

IUPAC5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(Nc1nc[nH]c(=O)c1Br)C(C)Cl
InChIInChI=1S/C9H13BrClN3O/c1-3-6(5(2)11)14-8-7(10)9(15)13-4-12-8/h4-6H,3H2,1-2H3,(H2,12,13,14,15)
InChIKeySMIYYQLTJVBMKU-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.35
Rot. Bonds4

About 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 137267563) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID137267563
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(Nc1nc[nH]c(=O)c1Br)C(C)Cl
InChIInChI=1S/C9H13BrClN3O/c1-3-6(5(2)11)14-8-7(10)9(15)13-4-12-8/h4-6H,3H2,1-2H3,(H2,12,13,14,15)
InChIKeySMIYYQLTJVBMKU-UHFFFAOYSA-N
XLogP2.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136978383
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 136972120
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-propylpropanamide
CID 136956505
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
CID 136972073
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
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
4-[(2-amino-3-ethylpentyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136817755

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one (CID 137267563) is 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one is CCC(Nc1nc[nH]c(=O)c1Br)C(C)Cl.
What is the InChIKey of 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is SMIYYQLTJVBMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c1-3-6(5(2)11)14-8-7(10)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-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 294.58 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137267563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).