methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate

C27H31F3N6O2 — CID 89442516

IUPACmethyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(N)ncnc2N2CCN(C(CN(C)C)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C27H31F3N6O2/c1-34(2)16-22(18-8-10-21(11-9-18)27(28,29)30)35-12-14-36(15-13-35)25-23(24(31)32-17-33-25)19-4-6-20(7-5-19)26(37)38-3/h4-11,17,22H,12-16H2,1-3H3,(H2,31,32,33)
InChIKeyZLHKITOOTQYHQW-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.96
Rot. Bonds7

About methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate

methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 89442516) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate
PubChem CID89442516
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Namemethyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(N)ncnc2N2CCN(C(CN(C)C)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C27H31F3N6O2/c1-34(2)16-22(18-8-10-21(11-9-18)27(28,29)30)35-12-14-36(15-13-35)25-23(24(31)32-17-33-25)19-4-6-20(7-5-19)26(37)38-3/h4-11,17,22H,12-16H2,1-3H3,(H2,31,32,33)
InChIKeyZLHKITOOTQYHQW-UHFFFAOYSA-N
XLogP3.96
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate (CID 89442516) is methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2c(N)ncnc2N2CCN(C(CN(C)C)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate?
The InChIKey is ZLHKITOOTQYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-34(2)16-22(18-8-10-21(11-9-18)27(28,29)30)35-12-14-36(15-13-35)25-23(24(31)32-17-33-25)19-4-6-20(7-5-19)26(37)38-3/h4-11,17,22H,12-16H2,1-3H3,(H2,31,32,33).
What are the key properties of methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate?
methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 528.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-6-[4-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 89442516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).