4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide

C17H13ClFN5O — CID 70702160

IUPAC4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
InChIKeyXSPXJYVALVHTAJ-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.86
Rot. Bonds5

About 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide

4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide (PubChem CID 70702160) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide
PubChem CID70702160
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
InChIKeyXSPXJYVALVHTAJ-UHFFFAOYSA-N
XLogP3.86
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.86
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)-5-fluoropyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide (CID 70702160) is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide?
The InChIKey is XSPXJYVALVHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide?
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzamide has a molecular weight of 357.78 g/mol, XLogP of 3.86, 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)-5-fluoropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 70702160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).