N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide

C24H20N4O2S — CID 135869606

IUPACN-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H20N4O2S/c25-19-8-4-5-9-20(19)26-23(30)18-12-10-16(11-13-18)15-31-24-27-21(14-22(29)28-24)17-6-2-1-3-7-17/h1-14H,15,25H2,(H,26,30)(H,27,28,29)
InChIKeyDDFXLJZLWDEHBH-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.56
Rot. Bonds6

About N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 135869606) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID135869606
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC NameN-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H20N4O2S/c25-19-8-4-5-9-20(19)26-23(30)18-12-10-16(11-13-18)15-31-24-27-21(14-22(29)28-24)17-6-2-1-3-7-17/h1-14H,15,25H2,(H,26,30)(H,27,28,29)
InChIKeyDDFXLJZLWDEHBH-UHFFFAOYSA-N
XLogP4.56
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 135869606) is N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is DDFXLJZLWDEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c25-19-8-4-5-9-20(19)26-23(30)18-12-10-16(11-13-18)15-31-24-27-21(14-22(29)28-24)17-6-2-1-3-7-17/h1-14H,15,25H2,(H,26,30)(H,27,28,29).
What are the key properties of N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 428.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 135869606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).