[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C24H24F3N5O2 — CID 27477820

IUPAC[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C24H24F3N5O2/c1-16-15-21(29-17-7-9-18(34-2)10-8-17)30-23(28-16)32-13-11-31(12-14-32)22(33)19-5-3-4-6-20(19)24(25,26)27/h3-10,15H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyFSFFMVBHDKZWSK-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.52
Rot. Bonds5

About [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 27477820) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID27477820
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C24H24F3N5O2/c1-16-15-21(29-17-7-9-18(34-2)10-8-17)30-23(28-16)32-13-11-31(12-14-32)22(33)19-5-3-4-6-20(19)24(25,26)27/h3-10,15H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyFSFFMVBHDKZWSK-UHFFFAOYSA-N
XLogP4.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 27477820) is [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is FSFFMVBHDKZWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-16-15-21(29-17-7-9-18(34-2)10-8-17)30-23(28-16)32-13-11-31(12-14-32)22(33)19-5-3-4-6-20(19)24(25,26)27/h3-10,15H,11-14H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 471.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 27477820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).