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

C9H13BrClN3O — CID 136971808

IUPAC5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-6(2)14(4-3-11)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyAZDXPGVFJFCOFQ-UHFFFAOYSA-N
MW294.58 g/mol
LogP1.99
Rot. Bonds4

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

5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971808) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971808
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrClN3O/c1-6(2)14(4-3-11)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyAZDXPGVFJFCOFQ-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 51.99
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-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971808) is 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CCCl)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is AZDXPGVFJFCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c1-6(2)14(4-3-11)8-7(10)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 294.58 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-chloroethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).