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

C17H15Cl2F2N5O — CID 155176669

IUPAC5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESCn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccccc1Cl
InChIInChI=1S/C17H15Cl2F2N5O/c1-26-12(10-4-2-3-5-11(10)18)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)
InChIKeyCFVDXONSEPBIQX-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.61
Rot. Bonds7

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

5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine (PubChem CID 155176669) has the molecular formula C17H15Cl2F2N5O and a molecular weight of 414.24 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine
PubChem CID155176669
Molecular FormulaC17H15Cl2F2N5O
Molecular Weight414.24 g/mol
Exact Mass413.06
IUPAC Name5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine
SMILESCn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccccc1Cl
InChIInChI=1S/C17H15Cl2F2N5O/c1-26-12(10-4-2-3-5-11(10)18)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)
InChIKeyCFVDXONSEPBIQX-UHFFFAOYSA-N
XLogP4.61
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.61
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 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine (CID 155176669) is 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine is Cn1nc(OCCNc2ncnc(C(F)F)c2Cl)cc1-c1ccccc1Cl.
What is the InChIKey of 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine?
The InChIKey is CFVDXONSEPBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2N5O/c1-26-12(10-4-2-3-5-11(10)18)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 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine?
5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine has a molecular weight of 414.24 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[5-(2-chlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-(difluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 155176669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).