5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one

C10H15BrClN3O — CID 136971776

IUPAC5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-2-3-5-15(6-4-12)9-8(11)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyOAFFNDHOCWUWMJ-UHFFFAOYSA-N
MW308.61 g/mol
LogP2.38
Rot. Bonds6

About 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971776) has the molecular formula C10H15BrClN3O and a molecular weight of 308.61 g/mol. Its IUPAC name is 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971776
Molecular FormulaC10H15BrClN3O
Molecular Weight308.61 g/mol
Exact Mass307.01
IUPAC Name5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-2-3-5-15(6-4-12)9-8(11)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyOAFFNDHOCWUWMJ-UHFFFAOYSA-N
XLogP2.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one (CID 136971776) is 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one is CCCCN(CCCl)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OAFFNDHOCWUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O/c1-2-3-5-15(6-4-12)9-8(11)10(16)14-7-13-9/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 308.61 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[butyl(2-chloroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).