2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride

C19H18ClN7O4 — CID 44532817

IUPAC2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc1.Cl
InChIInChI=1S/C19H17N7O4.ClH/c1-11(27)22-12-6-8-13(9-7-12)23-19-21-10-16(26(29)30)18(25-19)24-15-5-3-2-4-14(15)17(20)28;/h2-10H,1H3,(H2,20,28)(H,22,27)(H2,21,23,24,25);1H
InChIKeyTUQFZLGWZXUVCS-UHFFFAOYSA-N
MW443.85 g/mol
LogP3.35
Rot. Bonds7

About 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride

2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride (PubChem CID 44532817) has the molecular formula C19H18ClN7O4 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride
PubChem CID44532817
Molecular FormulaC19H18ClN7O4
Molecular Weight443.85 g/mol
Exact Mass443.11
IUPAC Name2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc1.Cl
InChIInChI=1S/C19H17N7O4.ClH/c1-11(27)22-12-6-8-13(9-7-12)23-19-21-10-16(26(29)30)18(25-19)24-15-5-3-2-4-14(15)17(20)28;/h2-10H,1H3,(H2,20,28)(H,22,27)(H2,21,23,24,25);1H
InChIKeyTUQFZLGWZXUVCS-UHFFFAOYSA-N
XLogP3.35
TPSA165.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride?
The IUPAC name of 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride (CID 44532817) is 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride is CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc1.Cl.
What is the InChIKey of 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride?
The InChIKey is TUQFZLGWZXUVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4.ClH/c1-11(27)22-12-6-8-13(9-7-12)23-19-21-10-16(26(29)30)18(25-19)24-15-5-3-2-4-14(15)17(20)28;/h2-10H,1H3,(H2,20,28)(H,22,27)(H2,21,23,24,25);1H.
What are the key properties of 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride?
2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 443.85 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetamidoanilino)-5-nitropyrimidin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).