N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C19H15BrF3N3O2S — CID 72722921

IUPACN-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyAYRLPJRZOVLPQT-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.94
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 72722921) has the molecular formula C19H15BrF3N3O2S and a molecular weight of 486.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID72722921
Molecular FormulaC19H15BrF3N3O2S
Molecular Weight486.31 g/mol
Exact Mass485.00
IUPAC NameN-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H15BrF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyAYRLPJRZOVLPQT-UHFFFAOYSA-N
XLogP4.94
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 72722921) is N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AYRLPJRZOVLPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 486.31 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 72722921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).