4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine

C16H12BrClF3N5O — CID 146574487

IUPAC4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine
SMILESCc1ccn(-c2cc(Br)ccc2C(Oc2cc(Cl)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C16H12BrClF3N5O/c1-8-4-5-26(25-8)11-6-9(17)2-3-10(11)14(16(19,20)21)27-13-7-12(18)23-15(22)24-13/h2-7,14H,1H3,(H2,22,23,24)
InChIKeyFSXSNIFWTQFCLS-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.65
Rot. Bonds4

About 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine

4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine (PubChem CID 146574487) has the molecular formula C16H12BrClF3N5O and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine
PubChem CID146574487
Molecular FormulaC16H12BrClF3N5O
Molecular Weight462.66 g/mol
Exact Mass460.99
IUPAC Name4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine
SMILESCc1ccn(-c2cc(Br)ccc2C(Oc2cc(Cl)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C16H12BrClF3N5O/c1-8-4-5-26(25-8)11-6-9(17)2-3-10(11)14(16(19,20)21)27-13-7-12(18)23-15(22)24-13/h2-7,14H,1H3,(H2,22,23,24)
InChIKeyFSXSNIFWTQFCLS-UHFFFAOYSA-N
XLogP4.65
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine (CID 146574487) is 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine is Cc1ccn(-c2cc(Br)ccc2C(Oc2cc(Cl)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine?
The InChIKey is FSXSNIFWTQFCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3N5O/c1-8-4-5-26(25-8)11-6-9(17)2-3-10(11)14(16(19,20)21)27-13-7-12(18)23-15(22)24-13/h2-7,14H,1H3,(H2,22,23,24).
What are the key properties of 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine?
4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine has a molecular weight of 462.66 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 146574487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).