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

C9H13BrClN3O — CID 136972120

IUPAC5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CCCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-2-6(3-4-11)14-8-7(10)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyKICHJIJEORDSRQ-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.35
Rot. Bonds5

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

5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136972120) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136972120
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CCCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-2-6(3-4-11)14-8-7(10)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyKICHJIJEORDSRQ-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
4-(3-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 137008775
5-chloro-4-(1-hydroxypentan-3-ylamino)-1H-pyrimidin-6-one
CID 136977293
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
5-amino-4-(1-aminopentan-3-ylamino)-1H-pyrimidin-6-one
CID 137008764
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
CID 136972073
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136978383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one (CID 136972120) is 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one is CCC(CCCl)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is KICHJIJEORDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c1-2-6(3-4-11)14-8-7(10)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-chloropentan-3-ylamino)-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-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136972120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).