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

C18H13BrF3N3 — CID 10525485

IUPACN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESFC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H13BrF3N3/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/h1-10,12H,11H2
InChIKeyMHDGUJSCWNPEJL-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.60
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine (PubChem CID 10525485) has the molecular formula C18H13BrF3N3 and a molecular weight of 408.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
PubChem CID10525485
Molecular FormulaC18H13BrF3N3
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC NameN-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
SMILESFC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H13BrF3N3/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/h1-10,12H,11H2
InChIKeyMHDGUJSCWNPEJL-UHFFFAOYSA-N
XLogP5.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine (CID 10525485) is N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine is FC(F)(F)c1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
The InChIKey is MHDGUJSCWNPEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3/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/h1-10,12H,11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine?
N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine has a molecular weight of 408.22 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine is sourced from PubChem (CID 10525485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).