methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate

C20H16BrF3N4O2 — CID 155463519

IUPACmethyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
SMILESCOC(=O)c1cc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3)n2)ccc1Br
InChIInChI=1S/C20H16BrF3N4O2/c1-30-18(29)14-9-13(7-8-16(14)21)27-19-26-11-15(20(22,23)24)17(28-19)25-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,25,26,27,28)
InChIKeyDZRWVRXFPDYHIS-UHFFFAOYSA-N
MW481.27 g/mol
LogP5.40
Rot. Bonds6

About methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate

methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate (PubChem CID 155463519) has the molecular formula C20H16BrF3N4O2 and a molecular weight of 481.27 g/mol. Its IUPAC name is methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
PubChem CID155463519
Molecular FormulaC20H16BrF3N4O2
Molecular Weight481.27 g/mol
Exact Mass480.04
IUPAC Namemethyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
SMILESCOC(=O)c1cc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3)n2)ccc1Br
InChIInChI=1S/C20H16BrF3N4O2/c1-30-18(29)14-9-13(7-8-16(14)21)27-19-26-11-15(20(22,23)24)17(28-19)25-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,25,26,27,28)
InChIKeyDZRWVRXFPDYHIS-UHFFFAOYSA-N
XLogP5.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.27
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463517
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 166150051
[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480056
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
CID 139290997
CID 178080613
CID 178080613
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate?
The IUPAC name of methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate (CID 155463519) is methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate.
What is the SMILES notation for methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate?
The canonical SMILES for methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate is COC(=O)c1cc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3)n2)ccc1Br.
What is the InChIKey of methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate?
The InChIKey is DZRWVRXFPDYHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2/c1-30-18(29)14-9-13(7-8-16(14)21)27-19-26-11-15(20(22,23)24)17(28-19)25-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,25,26,27,28).
What are the key properties of methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate?
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate has a molecular weight of 481.27 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate is sourced from PubChem (CID 155463519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).