4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

C8H11BrClN3O — CID 136971963

IUPAC4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(Br)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11BrClN3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyDQUSIAGESORZSQ-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.64
Rot. Bonds3

About 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136971963) has the molecular formula C8H11BrClN3O and a molecular weight of 280.55 g/mol. Its IUPAC name is 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136971963
Molecular FormulaC8H11BrClN3O
Molecular Weight280.55 g/mol
Exact Mass278.98
IUPAC Name4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(Br)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11BrClN3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyDQUSIAGESORZSQ-UHFFFAOYSA-N
XLogP1.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.64
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 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136971963) is 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is CC(Br)CN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is DQUSIAGESORZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 280.55 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromopropyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136971963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).