4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide

C23H18ClN5O — CID 59588237

IUPAC4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3cccc(Nc4ccccc4)c3)n2)cc1Cl
InChIInChI=1S/C23H18ClN5O/c24-20-14-18(9-10-19(20)22(25)30)28-23-26-12-11-21(29-23)15-5-4-8-17(13-15)27-16-6-2-1-3-7-16/h1-14,27H,(H2,25,30)(H,26,28,29)
InChIKeyIXCHXWKDLGSEJL-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.38
Rot. Bonds6

About 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide

4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide (PubChem CID 59588237) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide.

Molecular Properties

Compound Name4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide
PubChem CID59588237
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3cccc(Nc4ccccc4)c3)n2)cc1Cl
InChIInChI=1S/C23H18ClN5O/c24-20-14-18(9-10-19(20)22(25)30)28-23-26-12-11-21(29-23)15-5-4-8-17(13-15)27-16-6-2-1-3-7-16/h1-14,27H,(H2,25,30)(H,26,28,29)
InChIKeyIXCHXWKDLGSEJL-UHFFFAOYSA-N
XLogP5.38
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide?
The IUPAC name of 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide (CID 59588237) is 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide.
What is the SMILES notation for 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide?
The canonical SMILES for 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide is NC(=O)c1ccc(Nc2nccc(-c3cccc(Nc4ccccc4)c3)n2)cc1Cl.
What is the InChIKey of 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide?
The InChIKey is IXCHXWKDLGSEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c24-20-14-18(9-10-19(20)22(25)30)28-23-26-12-11-21(29-23)15-5-4-8-17(13-15)27-16-6-2-1-3-7-16/h1-14,27H,(H2,25,30)(H,26,28,29).
What are the key properties of 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide?
4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide has a molecular weight of 415.88 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-anilinophenyl)pyrimidin-2-yl]amino]-2-chlorobenzamide is sourced from PubChem (CID 59588237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).