N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine

C13H9BrClF2N3 — CID 102854536

IUPACN-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
SMILESFc1cc(F)c(Nc2cc(Cl)nc(C3CC3)n2)cc1Br
InChIInChI=1S/C13H9BrClF2N3/c14-7-3-10(9(17)4-8(7)16)18-12-5-11(15)19-13(20-12)6-1-2-6/h3-6H,1-2H2,(H,18,19,20)
InChIKeyZMCZGGFDSDFAAF-UHFFFAOYSA-N
MW360.59 g/mol
LogP4.79
Rot. Bonds3

About N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine

N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine (PubChem CID 102854536) has the molecular formula C13H9BrClF2N3 and a molecular weight of 360.59 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
PubChem CID102854536
Molecular FormulaC13H9BrClF2N3
Molecular Weight360.59 g/mol
Exact Mass358.96
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
SMILESFc1cc(F)c(Nc2cc(Cl)nc(C3CC3)n2)cc1Br
InChIInChI=1S/C13H9BrClF2N3/c14-7-3-10(9(17)4-8(7)16)18-12-5-11(15)19-13(20-12)6-1-2-6/h3-6H,1-2H2,(H,18,19,20)
InChIKeyZMCZGGFDSDFAAF-UHFFFAOYSA-N
XLogP4.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine (CID 102854536) is N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine is Fc1cc(F)c(Nc2cc(Cl)nc(C3CC3)n2)cc1Br.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine?
The InChIKey is ZMCZGGFDSDFAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N3/c14-7-3-10(9(17)4-8(7)16)18-12-5-11(15)19-13(20-12)6-1-2-6/h3-6H,1-2H2,(H,18,19,20).
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine?
N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine has a molecular weight of 360.59 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-6-chloro-2-cyclopropylpyrimidin-4-amine is sourced from PubChem (CID 102854536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).