5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine

C9H11BrClN3 — CID 106195863

IUPAC5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1ncnc(Cl)c1Br
InChIInChI=1S/C9H11BrClN3/c1-2-3-4-5-12-9-7(10)8(11)13-6-14-9/h2-3,6H,4-5H2,1H3,(H,12,13,14)/b3-2+
InChIKeyWCIRRZDEKLNCPQ-NSCUHMNNSA-N
MW276.56 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine

5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine (PubChem CID 106195863) has the molecular formula C9H11BrClN3 and a molecular weight of 276.56 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
PubChem CID106195863
Molecular FormulaC9H11BrClN3
Molecular Weight276.56 g/mol
Exact Mass274.98
IUPAC Name5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1ncnc(Cl)c1Br
InChIInChI=1S/C9H11BrClN3/c1-2-3-4-5-12-9-7(10)8(11)13-6-14-9/h2-3,6H,4-5H2,1H3,(H,12,13,14)/b3-2+
InChIKeyWCIRRZDEKLNCPQ-NSCUHMNNSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine (CID 106195863) is 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine is C/C=C/CCNc1ncnc(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The InChIKey is WCIRRZDEKLNCPQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11BrClN3/c1-2-3-4-5-12-9-7(10)8(11)13-6-14-9/h2-3,6H,4-5H2,1H3,(H,12,13,14)/b3-2+.
What are the key properties of 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine has a molecular weight of 276.56 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-[(E)-pent-3-enyl]pyrimidin-4-amine is sourced from PubChem (CID 106195863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).