N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H16BrF3N4O — CID 58748881

IUPACN-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Br)c2)nc1C(F)(F)F
InChIInChI=1S/C20H16BrF3N4O/c1-28(12-13-6-3-2-4-7-13)18(29)16-11-25-19(27-17(16)20(22,23)24)26-15-9-5-8-14(21)10-15/h2-11H,12H2,1H3,(H,25,26,27)
InChIKeyIIHUVRMKSAPQJY-UHFFFAOYSA-N
MW465.27 g/mol
LogP5.27
Rot. Bonds5

About N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 58748881) has the molecular formula C20H16BrF3N4O and a molecular weight of 465.27 g/mol. Its IUPAC name is N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID58748881
Molecular FormulaC20H16BrF3N4O
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC NameN-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Br)c2)nc1C(F)(F)F
InChIInChI=1S/C20H16BrF3N4O/c1-28(12-13-6-3-2-4-7-13)18(29)16-11-25-19(27-17(16)20(22,23)24)26-15-9-5-8-14(21)10-15/h2-11H,12H2,1H3,(H,25,26,27)
InChIKeyIIHUVRMKSAPQJY-UHFFFAOYSA-N
XLogP5.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 58748881) is N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CN(Cc1ccccc1)C(=O)c1cnc(Nc2cccc(Br)c2)nc1C(F)(F)F.
What is the InChIKey of N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is IIHUVRMKSAPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O/c1-28(12-13-6-3-2-4-7-13)18(29)16-11-25-19(27-17(16)20(22,23)24)26-15-9-5-8-14(21)10-15/h2-11H,12H2,1H3,(H,25,26,27).
What are the key properties of N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 465.27 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromoanilino)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 58748881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).