N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine

C17H15BrClF2N5O — CID 155176617

IUPACN-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
SMILESCn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrClF2N5O/c1-26-12(10-2-4-11(18)5-3-10)8-13(25-26)27-7-6-22-17-14(19)15(16(20)21)23-9-24-17/h2-5,8-9,16H,6-7H2,1H3,(H,22,23,24)
InChIKeyQEBHAUUVGPVJDK-UHFFFAOYSA-N
MW458.69 g/mol
LogP4.72
Rot. Bonds7

About N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine

N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 155176617) has the molecular formula C17H15BrClF2N5O and a molecular weight of 458.69 g/mol. Its IUPAC name is N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID155176617
Molecular FormulaC17H15BrClF2N5O
Molecular Weight458.69 g/mol
Exact Mass457.01
IUPAC NameN-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine
SMILESCn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrClF2N5O/c1-26-12(10-2-4-11(18)5-3-10)8-13(25-26)27-7-6-22-17-14(19)15(16(20)21)23-9-24-17/h2-5,8-9,16H,6-7H2,1H3,(H,22,23,24)
InChIKeyQEBHAUUVGPVJDK-UHFFFAOYSA-N
XLogP4.72
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine (CID 155176617) is N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine is Cn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccc(Br)cc1.
What is the InChIKey of N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is QEBHAUUVGPVJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2N5O/c1-26-12(10-2-4-11(18)5-3-10)8-13(25-26)27-7-6-22-17-14(19)15(16(20)21)23-9-24-17/h2-5,8-9,16H,6-7H2,1H3,(H,22,23,24).
What are the key properties of N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine?
N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 458.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-bromophenyl)-1-methylpyrazol-3-yl]oxyethyl]-5-chloro-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 155176617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).