5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide

C25H22N4O — CID 10023555

IUPAC5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide
SMILESCc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H22N4O/c1-18-12-13-20(16-22(18)24(30)27-17-19-8-4-2-5-9-19)23-14-15-26-25(29-23)28-21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyPTAAWXNUJJHUSU-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.13
Rot. Bonds6

About 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide

5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide (PubChem CID 10023555) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide.

Molecular Properties

Compound Name5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide
PubChem CID10023555
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide
SMILESCc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H22N4O/c1-18-12-13-20(16-22(18)24(30)27-17-19-8-4-2-5-9-19)23-14-15-26-25(29-23)28-21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyPTAAWXNUJJHUSU-UHFFFAOYSA-N
XLogP5.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide?
The IUPAC name of 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide (CID 10023555) is 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide.
What is the SMILES notation for 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide?
The canonical SMILES for 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide is Cc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide?
The InChIKey is PTAAWXNUJJHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-18-12-13-20(16-22(18)24(30)27-17-19-8-4-2-5-9-19)23-14-15-26-25(29-23)28-21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide?
5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide has a molecular weight of 394.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilinopyrimidin-4-yl)-N-benzyl-2-methylbenzamide is sourced from PubChem (CID 10023555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).