N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid

C20H15BrF3N3O4 — CID 70347037

IUPACN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid
SMILESFC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H13BrF3N3.C2H2O4/c19-15-5-1-13(2-6-15)11-25(17-9-23-12-24-10-17)16-7-3-14(4-8-16)18(20,21)22;3-1(4)2(5)6/h1-10,12H,11H2;(H,3,4)(H,5,6)
InChIKeyPGQDPRGTRUOQQG-UHFFFAOYSA-N
MW498.26 g/mol
LogP4.75
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid

N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid (PubChem CID 70347037) has the molecular formula C20H15BrF3N3O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid
PubChem CID70347037
Molecular FormulaC20H15BrF3N3O4
Molecular Weight498.26 g/mol
Exact Mass497.02
IUPAC NameN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid
SMILESFC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H13BrF3N3.C2H2O4/c19-15-5-1-13(2-6-15)11-25(17-9-23-12-24-10-17)16-7-3-14(4-8-16)18(20,21)22;3-1(4)2(5)6/h1-10,12H,11H2;(H,3,4)(H,5,6)
InChIKeyPGQDPRGTRUOQQG-UHFFFAOYSA-N
XLogP4.75
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid (CID 70347037) is N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid is FC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid?
The InChIKey is PGQDPRGTRUOQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3.C2H2O4/c19-15-5-1-13(2-6-15)11-25(17-9-23-12-24-10-17)16-7-3-14(4-8-16)18(20,21)22;3-1(4)2(5)6/h1-10,12H,11H2;(H,3,4)(H,5,6).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid?
N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid has a molecular weight of 498.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid is sourced from PubChem (CID 70347037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).