4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide

C17H14ClN5O — CID 70702144

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
InChIKeyDKZGAIQFKXCKMJ-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.72
Rot. Bonds5

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 70702144) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID70702144
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
InChIKeyDKZGAIQFKXCKMJ-UHFFFAOYSA-N
XLogP3.72
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide (CID 70702144) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is DKZGAIQFKXCKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 339.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 70702144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).