5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine

C9H13BrClN3O — CID 106306461

IUPAC5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine
SMILESClCCOCCCNc1ncncc1Br
InChIInChI=1S/C9H13BrClN3O/c10-8-6-12-7-14-9(8)13-3-1-4-15-5-2-11/h6-7H,1-5H2,(H,12,13,14)
InChIKeyPWSDPVGBJMRCAT-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.30
Rot. Bonds7

About 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine

5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine (PubChem CID 106306461) has the molecular formula C9H13BrClN3O and a molecular weight of 294.58 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine
PubChem CID106306461
Molecular FormulaC9H13BrClN3O
Molecular Weight294.58 g/mol
Exact Mass292.99
IUPAC Name5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine
SMILESClCCOCCCNc1ncncc1Br
InChIInChI=1S/C9H13BrClN3O/c10-8-6-12-7-14-9(8)13-3-1-4-15-5-2-11/h6-7H,1-5H2,(H,12,13,14)
InChIKeyPWSDPVGBJMRCAT-UHFFFAOYSA-N
XLogP2.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine (CID 106306461) is 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine is ClCCOCCCNc1ncncc1Br.
What is the InChIKey of 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine?
The InChIKey is PWSDPVGBJMRCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O/c10-8-6-12-7-14-9(8)13-3-1-4-15-5-2-11/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine?
5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine has a molecular weight of 294.58 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2-chloroethoxy)propyl]pyrimidin-4-amine is sourced from PubChem (CID 106306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).