4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide

C18H13Cl3N4O — CID 2774836

IUPAC4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C18H13Cl3N4O/c1-10-5-7-11(8-6-10)17(26)23-13-4-2-3-12(9-13)22-16-14(19)15(20)24-18(21)25-16/h2-9H,1H3,(H,23,26)(H,22,24,25)
InChIKeyWFGBWWAKUBOYDE-UHFFFAOYSA-N
MW407.69 g/mol
LogP5.74
Rot. Bonds4

About 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide

4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 2774836) has the molecular formula C18H13Cl3N4O and a molecular weight of 407.69 g/mol. Its IUPAC name is 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID2774836
Molecular FormulaC18H13Cl3N4O
Molecular Weight407.69 g/mol
Exact Mass406.02
IUPAC Name4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C18H13Cl3N4O/c1-10-5-7-11(8-6-10)17(26)23-13-4-2-3-12(9-13)22-16-14(19)15(20)24-18(21)25-16/h2-9H,1H3,(H,23,26)(H,22,24,25)
InChIKeyWFGBWWAKUBOYDE-UHFFFAOYSA-N
XLogP5.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide (CID 2774836) is 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is WFGBWWAKUBOYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N4O/c1-10-5-7-11(8-6-10)17(26)23-13-4-2-3-12(9-13)22-16-14(19)15(20)24-18(21)25-16/h2-9H,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide?
4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 407.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 2774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).