2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide

C26H23BrN4O — CID 57064019

IUPAC2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(C(C(N)=O)c2ccc(-c3ccnc(NCc4cccc(Br)c4)n3)cc2)c1
InChIInChI=1S/C26H23BrN4O/c1-17-4-2-6-21(14-17)24(25(28)32)20-10-8-19(9-11-20)23-12-13-29-26(31-23)30-16-18-5-3-7-22(27)15-18/h2-15,24H,16H2,1H3,(H2,28,32)(H,29,30,31)
InChIKeyORQFRJJMLCDXAK-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.44
Rot. Bonds7

About 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide

2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide (PubChem CID 57064019) has the molecular formula C26H23BrN4O and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide
PubChem CID57064019
Molecular FormulaC26H23BrN4O
Molecular Weight487.40 g/mol
Exact Mass486.11
IUPAC Name2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(C(C(N)=O)c2ccc(-c3ccnc(NCc4cccc(Br)c4)n3)cc2)c1
InChIInChI=1S/C26H23BrN4O/c1-17-4-2-6-21(14-17)24(25(28)32)20-10-8-19(9-11-20)23-12-13-29-26(31-23)30-16-18-5-3-7-22(27)15-18/h2-15,24H,16H2,1H3,(H2,28,32)(H,29,30,31)
InChIKeyORQFRJJMLCDXAK-UHFFFAOYSA-N
XLogP5.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide (CID 57064019) is 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide is Cc1cccc(C(C(N)=O)c2ccc(-c3ccnc(NCc4cccc(Br)c4)n3)cc2)c1.
What is the InChIKey of 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide?
The InChIKey is ORQFRJJMLCDXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O/c1-17-4-2-6-21(14-17)24(25(28)32)20-10-8-19(9-11-20)23-12-13-29-26(31-23)30-16-18-5-3-7-22(27)15-18/h2-15,24H,16H2,1H3,(H2,28,32)(H,29,30,31).
What are the key properties of 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide?
2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide has a molecular weight of 487.40 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 57064019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).