3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide

C17H14N8O — CID 25138042

IUPAC3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc4n[nH]nc34)n2)c1
InChIInChI=1S/C17H14N8O/c18-16(26)10-3-1-4-11(9-10)20-17-19-8-7-14(22-17)21-12-5-2-6-13-15(12)24-25-23-13/h1-9H,(H2,18,26)(H,23,24,25)(H2,19,20,21,22)
InChIKeyFBXHFWGLHXNVMO-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.33
Rot. Bonds5

About 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide

3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138042) has the molecular formula C17H14N8O and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138042
Molecular FormulaC17H14N8O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(Nc3cccc4n[nH]nc34)n2)c1
InChIInChI=1S/C17H14N8O/c18-16(26)10-3-1-4-11(9-10)20-17-19-8-7-14(22-17)21-12-5-2-6-13-15(12)24-25-23-13/h1-9H,(H2,18,26)(H,23,24,25)(H2,19,20,21,22)
InChIKeyFBXHFWGLHXNVMO-UHFFFAOYSA-N
XLogP2.33
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide (CID 25138042) is 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(Nc3cccc4n[nH]nc34)n2)c1.
What is the InChIKey of 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FBXHFWGLHXNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O/c18-16(26)10-3-1-4-11(9-10)20-17-19-8-7-14(22-17)21-12-5-2-6-13-15(12)24-25-23-13/h1-9H,(H2,18,26)(H,23,24,25)(H2,19,20,21,22).
What are the key properties of 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 346.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2H-benzotriazol-4-ylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).